InChI=1/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	2908
Empirical Formula:	C₁₆H₁₃ClN₂O
Molecular Weight:	284.7402
Nominal Mass:	284 Da
Average Mass:	284.7402 Da
Monoisotopic Mass:	284.071641 Da

Systematic Name:

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

SMILES:

Clc3cc\1c(N(C(=O)C/N=C/1c2ccccc2)C)cc3 Copy

InChI:

InChI=1/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 Copy

InChIKey:

AAOVKJBEBIDNHE-UHFFFAOYAM

Std. InChI:

InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 Copy

Std. InChIKey:

AAOVKJBEBIDNHE-UHFFFAOYSA-N

Wikipedia Article(s)License

Patents

Articles

Anneli Nordqvist, Jonas Nilsson, Tuulikki Lindmark, Alf Eriksson, Per Garberg, Mats Kihlén . A General Model for Prediction of Caco-2 Cell Permeability , QSAR Comb. Sci. 2004, 23(5), 303-310

46 compounds and their Observed logPapp values have been given in paper. "L-alanine" was retrieved as "Alanine", "AZT" as "Zidovudine", "L-Dopa" as "Levodopa" and "Methyl scopolamine" as "N-Methyl scopolamine" from ChemIDplus.

QSAR World - Datasets - Nordqvist

Tapan Sanghvi, Nina Ni, Michael Mayersohn, Samuel H. Yalkowsky. Predicting Passive Intestinal Absorption Using A Single Parameter , QSAR Comb. Sci. 2003, 22(2), 247-257

131 compounds and their 'Fraction Absorbed' values have been obtained from the table given in the paper. Some compounds had multiple values reported (as obtained from various references). These have been averaged and provided by us in the SDF and AMP files. The "Sanghvi_values.txt" file contains all data (as reported in Table 1) and "Sanghvi_avg_values.txt" contains averaged data for compounds with multiple entries (as reported in Table 2). "Benserazide, HCl" was retrieved as "Benserazide", "Ceftriaxone, Na" as "Ceftriaxone", "Foscarnet, Na" as "Foscarnet", "L-Dopa" as "Levodopa", "L-Leucine" as "Leucine" and "Triacrilast" as "Tiacrilast". The last compound was found to be mispelt as checked from the original reference.

QSAR World - Datasets - Sanghvi

Katrin Palm, Patric Stenberg, Kristina Luthman, and Per Artursson. Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans , Pharm. Res. 1997, 14 (5), 568-571.

A total of 20 drugs and their oral drug absorption in humans (FA) values taken from the table given in the paper. "Phenazone" was retrieved as "Antipyrine" from ChemIDplus. In paper, values were given as ± s.d. In AMP file only the value (and not its s.d.) taken as end-point for modeling.

QSAR World - Datasets - Palm

Matthew D. Wessel, Peter C. Jurs, John W. Tolan, and Steven M. Muskal. Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure , J. Chem. Inf. Comput. Sci., 1998, 38(4), 726-735

A total of 86 drugs and their %HIA (Human Intestinal Absorption) values taken from the table given in the paper. Compound "trovoflaxicin" was retrieved as "trovafloxacin", "acetylsalicylic acid" as "aspirin", and "phenoxymethylpenicillinic acid" as "penicillinv" from ChemIDplus. Fragment removed from "timolol maleate" during "wash". AMP file has a "Label" column indicating 9 compounds used as a "Cross-Validation Set" and 10 compounds used as an "External Prediction Set" by the authors. Rest of the compounds are labeled as "Training Set".

QSAR World - Datasets - Wessel

Oprea, T. I. and Gottfries, J.. Toward Minimalistic Modeling of Oral Drug Absorption , J. Mol. Graphics Modell. 1999, 17 (5-6), 261-274

"The data set consists of 85 compounds, for which Wessel and co-workers gathered %HIA values from the literature. Sixteen of these 85 structures have Caco-2 cell permeability data, originating from Artursson and Karlsson that were used in the QSAR models proposed by Van de Waterbeemd et. al. and by Norinder et. al. In addition, Yazdanian et. al. reported Caco-2 cell permeability data for 29 of these 85 structures. Thus, three experimental measures were used to derive our QSAR model".

QSAR World - Datasets - Oprea

QSAR World - Datasets - GG - Plasma Binding

Kenneth E. Thummel and Danny D. Shen. Percentage Binding in Plasma , "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023

'Bound in Plasma' (%) values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had 'Bound in Plasma' values indicated for them have been provided in the files here. Structures (and values) for Clavulanate (22), Heparin (Extensive), Lithium (0), Mycophenolate (MPA: 97.5), Prednisolone (90-95 (<200 ng/ml), ~70(>1 microgm/ml)) and Rapacuronium (50-88) have not been provided here. In all, 280 drugs and their 'Bound in Plasma' values (%) are given in the files here.

QSAR World - Datasets - GG - Peak Time

Kenneth E. Thummel and Danny D. Shen. Peak Time , "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023

'Peak-Time' values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. These are in hours unless otherwise indicated. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had 'Peak-Time' values indicated for them have been provided in the files here. Structures (and values) for Clavulanate (1.3), Enoxaparin (3), Epoetin Alfa (SC: 18, IP:12), Etanercept (SC-SD:72(48-96)), Filgrastim (4-5.8), Heparin (3), Interferon Alfa (IM:3.8,SC:7.3), Interferon Beta (SC:1-8), Lithium (IR:0.5-3, SR:2-6), Mycophenolate (MPA: 1.1-2.2), Prednisolone (1.5+-0.5), Sargramostim (A,SC: 1-3, C,SC:1.5-4) and Streptokinase (0.9+-0.21) have not been provided here. In all, 270 drugs and their 'Peak-Time' values are given in the files here.

QSAR World - Datasets - GG - Urinary Excretion

Kenneth E. Thummel and Danny D. Shen. Urinary Excretion , "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023

Urinary Excretion (%) values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had Urinary Excretion values indicated for them have been provided in the files here. Structures (and values) for Alteplase (t-PA) (Low), Clavulanate (43+-14), Enoxaparin (43), Epoetin alfa (<3), Etanercept (Negligible), Heparin (Negligible), Lithium (95+-15), Mycophenolate (MPA: <1), Prednisolone (26+-9), Rapacuronium (6-22) and Streptokinase (0) have not been provided here. In all, 297 drugs and their Urinary Excretion values (%) are given in the files here.

QSAR World - Datasets - GG - Volume of Distribution

Kenneth E. Thummel and Danny D. Shen. Volume of Distribution , "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023

'Volume of Distribution' values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. These are in liters/kg units unless otherwise indicated. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had 'Volume of Distribution' values indicated for them have been provided in the files here. Structures (and values) for Alteplase (t-PA) (0.10+-0.01), Clavulanate (0.21+-0.05), Enoxaparin (0.12+-0.04), Epoetin Alfa (0.033+-0.013 (0.033-0.075)), Etanercept (0.11), Filgrastim (0.15), Heparin (0.058+-0.11) +- 0.1), Infliximab (0.043). Interferon Alfa (0.40+-0.19), Interferon Beta (2.9+-1.8), Lithium (0.66+-0.16), Mycophenolate (MPA: 3.6+-4), Prednisolone (0.42+-0.11), Rapacuronium (0.2-0.5), Sargramostim (A: -, C:2(0.4-18) liters/(m.m)) and Streptokinase (0.08+-0.04) have not been provided here. In all, 284 drugs and their 'Volume of Distribution' values are given in the files here.

QSAR World - Datasets - GG - Peak Concentration

Kenneth E. Thummel and Danny D. Shen. Peak Concentration , "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023

'Peak-Concentrations' values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. The units are indicated along with the values. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Structures (and values) for Alteplase (t-PA) (973+-133 ng/ml), Clavulanate (2.8 micro g/ml), Enoxaparin (ACLM: 145+-45 ng/ml, BCLM: 414+-87 ng/ml), Epoetin Alfa (SC: 176+-75 U/l, IP: 375+-123 U/l), Etanercept (IV:2.32 micro-g/ml, SC-SD:1.2 micro-g/ml, SC-MD 3 micro-g/ml), Filgrastim (SC: 4 and 49 ng/ml), Heparin (70+-39 ng/ml), Infliximab (118 micro-g/ml), Interferon Alfa (IV: ~13 ng/ml, IM: 2.0 (1.5-2.6) ng/ml, SC: 1.7 (1.2-2.3) ng/ml), Interferon Beta (IV: 1491+-659 IU/ml, SC: 40+-20 IU/ml), Lithium (IR: 1-2 mM, SR: 0.7-1.2 mM), Mycophenolate (MPA: 8-19 micro-g/ml), Prednisolone (458+-150 ng/ml), Rapacuronium (6-20 micro-g/ml), Sargramostim (A, IV: 5ng/ml, A, SC: 1.5 ng/ml, C, IV: 100 ng/ml, C, SC: 10 ng/ml) and Streptokinase (188+-58 IU/ml) have not been provided here. In all, 304 drugs and their 'Peak-Concentration' values are given in the files here.

QSAR World - Datasets - GG - Clearance

Kenneth E. Thummel and Danny D. Shen. Clearance , "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023

'Clearance' values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. These are in (ml/min/kg) units unless otherwise indicated. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had 'Clearance' values indicated for them have been provided in the files here. Structures (and values) for Alteplase (t-PA) (10+-4), Clavulanate (3.6+-1.0), Enoxaparin (0.3+-0.1), Epoetin Alfa (0.047+-0.017 (0.047-0.092)), Etanercept (0.02), Filgrastim (0.5-0.7), Heparin (1/(0.65 + 0/0.008D) +- 0.1), Interferon Alfa (2.8+-0.6), Interferon Beta (13+-5), Lithium (0.35+-0.11), Mycophenolate (MM: 120-163, MPA: 2.5+-0.4), Prednisolone (1.0+-0.16), Rapacuronium (7-11), Sargramostim (A: 420 ml/min/(m.m), C:49(15-118) ml/min/(m.m)) and Streptokinase (1.7+-0.7) have not been provided here. In all, 301 drugs and their 'Clearance' values are given in the files here.

Mehran Yazdanian, Susan L. Glynn, James L. Wright and Amale Hawi. Correlating Partitioning and Caco-2 Cell Permeability of Structurally Diverse Small Molecular Weight Compounds , Pharm. Res. 1998, 15(9), 1490-1494

[DOI: 10.1023/A:1011930411574]

51 compounds and their % Absorbed values have been provided in the paper. For some compounds the values have either not been given or indicated as irregular/poor/erratic/rapidly metabolized. THe datasets are available from QSAR World: http://www.qsarworld.com/qsar-datasets-yazdanian.php

QSAR World - Datasets - GG - Oral Availability

Kenneth E. Thummel and Danny D. Shen. Percentage Oral Availability , "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023

Availability (Oral) % have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had Availability values indicated for them have been provided in the files here. Structures (and values) for Clavulanate (75+-21), Enoxaparin (SC: 92), Epoetin alfa (SC: 22 (11-36), IP: 3 (1-7)), Etanercept (SC: 58), Filgrastim (SC: 49+-9), Interferon alfa (IM: 80-83, SC: 90), Interferon beta (SC: 51+-17), Lithium (100), Mycophenolate (MM: ~0, MPA: 94) and Prednisolone (82+-13) have not been provided here. In all, 242 drugs and their Availability (Oral) % are given in the files here.

Claire L. Gavaghan, Catrin Hasselgren Arnby, Niklas Blomberg, Gert Strandlund and Scott Boyer. Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data , J Comput.-aided Mol. Des. 2007, 21(4), 189-206

[DOI: 10.1007/s10822-006-9095-6]

A combination of D-optimal onion design and hierarchical partial least squares modelling was applied to construct a global model of hERG blockade in order to maximize the applicability domain of the model and to enhance its interpretability. Additionally, easily interpretable hERG specific fragment-based descriptors were developed. The data can be downloaded from QSAR World here: http://www.qsarworld.com/qsar-datasets-gavaghan.php

Daniel F. Veber, Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. Molecular Properties That Influence the Oral Bioavailability of Drug Candidates , J. Med. Chem. 2002, 45(12), 2615-2623

[DOI: 10.1021/jm020017n]

275 drugs and their human oral bioavalability values have been given in the supplementary material of the paper. These values have in turn been taken from Goodman & Gilman's The Pharmacological Basis of Therapeutics, VIII and X Editions. The datasets are available from the QSAR World pages: http://www.qsarworld.com/qsar-datasets-veber.php

Jonathan Burns, Donald F. Weaver. A Mathematical Model for Prediction of Drug Molecule Diffusion across the Blood-Brain Barrier , Can. J. Neurol. Sci. 2004, 31, 520-527.

This URL links to the dataset on QSAR world Compounds and their property with respect to crossing of the "Blood-Brain Barrier" (BBB) have been given in the paper. In all 80 compounds with their BBB permabilty have been given in the files provided here. 45 "Cross" the BBB while 35 "Do Not Cross" the BBB

Oleg A. Raevsky, Valery I. Fetisov, Ellen P. Trepalina, James W. McFarland, and Klaus-J. Schaper. Quantitative Estimation of Drug Absorption in Humans for Passively Transported Compounds on the Basis of Their Physico-chemical Parameters , Quant. Struct.-Act. Relat. 2000, 19 (4), 366-374

Absorption Fraction (FA) values have been given for 32 compounds. These have been picked by the authors from Palm et. al. and Kansy et. al. averaging values for common compounds.

QSAR World - Datasets - Raevsky

Patric Stenberg, Ulf Norinder, Kristina Luthman, and Per Artursson. Experimental and Computational Screening Models for the Prediction of Intestinal Drug Absorption , J. Med. Chem. 2001, 44(12), 1927 - 1937

QSAR World - Datasets - Stenberg

S. Agatonovic-Kustrin, R. Beresford and A. Pauzi M. Yusof. Theoretically-derived molecular descriptors important in human intestinal absorption , J. Pharm. Biomed. Anal. 2001, 44(12), 1927 - 1937

86 drugs and their experimentally-derived Intestinal Absorption (%) values have been given. "Fluconasole" was retrieved as "Fluconazole" and "Hydrocortizone" as "hydrocortisone" from ChemIDplus. Drugs were either part of 'Training and testing data sets' or 'Validation data set'. This scheme has been indicated in a 'Label' column in the AMP file.

QSAR World - Datasets - Kustrin

Parrott N, Lavé T. Prediction of intestinal absorption: comparative assessment of GASTROPLUSTM and IDEATM , Eur. J. Pharm. Sci., 2002, 17(1-2), 51-61

QSAR World - Datasets - Parrott

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices , J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

Franco Lombardo, R. Scott Obach, Marina Y. Shalaeva, and Feng Gao. Prediction of Human Volume of Distribution Values for Neutral and Basic Drugs. 2. Extended Data Set and Leave-Class-Out Statistics , J. Med. Chem., 2004, 47(5), 1242-1250

[DOI: 10.1021/jm030408h]

In all, 120 compounds, their VDss (volume-of-distribution in steady-state) Fu (fraction unbound in human plasma) values have been given. The same have been provided here in .sdf and .txt files.

GC of diazepam on Phenomenex Zebron ZB-1 with MS detection

HPLC Separation of Diazepam on Phenomenex Synergi 2u Max-RP with UV Detection

HPLC Separation of Diazepam from urine on Phenomenex Onyx C18 with MS Detection

Supplemental InformationDisclaimer

User Data

miscellaneous

Appearance: light yellow or cream crystalline powder

Visual appearance of the given substance.

Stability: Stable. Light-sensitive. Incompatible with strong oxidizing agents.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 249 mg kg-1, IPR-RAT LD50 47 mg kg-1, ORL-RBT LD50 454 mg kg-1, SCU-MUS LD50 300 mg kg-1, IVN-RAT LD50 32 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: Safety glasses, gloves, adequate ventilation.

See Chemical Safety

Source: synthetic

No description available

Drug Status: USP, INN, BAN, JAN

No description available

Therapeutic Effect: minor tranquilzer, sedative

No description available

experimental physchem properties

Melting Point: 125 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2H-1,4-benzodiazepin-2-one, 7-chloro-1,3-dihydro-1-methyl-5-phenyl-

7-Chlor-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-on

7-Chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one

7-chloro-1-méthyl-5-phényl-1,3-dihydro-2H-1,4-benzodiazépin-2-one

Diacepin

Diazepam [Wiki]

Faustan,

Mandrozep

Methyldiazepinone, pharmaceutical

Pro-Pam

More...

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	2.91	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.91	ACD/LogD (pH 7.4):	2.91
ACD/BCF (pH 5.5):	95.86	ACD/BCF (pH 7.4):	96.6
ACD/KOC (pH 5.5):	910.12	ACD/KOC (pH 7.4):	917.16
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	32.67 Å²
Index of Refraction:	1.635	Molar Refractivity:	80.91 cm³
Molar Volume:	225.8 cm³	Polarizability:	32.07 10^-24cm³
Surface Tension:	46.1 dyne/cm	Density:	1.26 g/cm³
Flash Point:	254.6 °C	Enthalpy of Vaporization:	76.53 kJ/mol
Boiling Point:	497.4 °C at 760 mmHg	Vapour Pressure:	4.98E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.70
    Log Kow (Exper. database match) =  2.82
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    MP  (exp database):  132 deg C
    Subcooled liquid VP: 1.2E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  58.78
       log Kow used: 2.82 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4273 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.502E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (exp database)
  Log Kaw used:  -6.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7678
   Biowin2 (Non-Linear Model)     :   0.8085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0837
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8789
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 9.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.0801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9030 E-12 cm3/molecule-sec
      Half-Life =     1.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.122E+004
      Log Koc:  4.050 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.471 (BCF = 29.61)
       log Kow used: 2.82 (expkow database)

 Volatilization from Water:
    Henry LC:  3.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.714E+005  hours   (1.131E+004 days)
    Half-Life from Model Lake : 2.961E+006  hours   (1.234E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0337          25.9         1000       
   Water     13.9            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

MeSH

SimBioSys LASSO

Spectra