ChemSpider 2D Image | Diazepam Related Compound A | C14H12ClNO

Diazepam Related Compound A

  • Molecular FormulaC14H12ClNO
  • Average mass245.704 Da
  • Monoisotopic mass245.060745 Da
  • ChemSpider ID13323

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[5-Chlor-2-(methylamino)phenyl](phenyl)methanon [German] [ACD/IUPAC Name]
[5-Chloro-2-(methylamino)phenyl](phenyl)methanone [ACD/IUPAC Name]
[5-Chloro-2-(méthylamino)phényl](phényl)méthanone [French] [ACD/IUPAC Name]
1022-13-5 [RN]
2-(Methylamino)-5-Chlorobenzophenone
213-822-1 [EINECS]
2-Methylamino-5-chlorobenzophenone
5-Chloro-2-(methylamino)benzophenone
5-chloro-2-methylaminobenzophenone
Benzophenone, 2-methylamino-5-chloro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D4GD5770PI [DBID]
DJ0414000 [DBID]
MFCD00008284 [DBID]
191353_ALDRICH [DBID]
BRN 0882187 [DBID]
Oprea1_680102 [DBID]
QA-2424 [DBID]
T5652306 [DBID]
TL8000117 [DBID]
UNII:D4GD5770PI [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2094 (estimated with error: 89) NIST Spectra mainlib_42386, replib_11876, replib_246406, replib_127535
      2100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 0.6 m; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 1022135; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Maurer, H.H., Detection of anticonvulsants and their metabolites in urine within a "general unknown" analysis procedure using computerized gas chromatography-mass spectrometry, Arch. Toxicol., 64(7), 1990, 554-561.) NIST Spectra nist ri
      2076 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 200 C; CAS no: 1022135; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.88 um; Data type: Kovats RI; Authors: Japp, M.; Garthwaite, K.; Geeson, A.V.; Osselton, M.D., Collection of Analytical Data for Benzodiazepines and Benzophenones, J. Chromatogr., 439, 1988, 317-339.) NIST Spectra nist ri
      2088 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 1022135; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Japp, M.; Garthwaite, K.; Geeson, A.V.; Osselton, M.D., Collection of Analytical Data for Benzodiazepines and Benzophenones, J. Chromatogr., 439, 1988, 317-339.) NIST Spectra nist ri
      2115 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 1022135; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri
      2104 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 280 C; CAS no: 1022135; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Schutz, H., Benzodiazepines, Springer-Verlag, New York, 1982, 438.) NIST Spectra nist ri
      2105 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 220 C; CAS no: 1022135; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Schutz, H., Benzodiazepines, Springer-Verlag, New York, 1982, 438.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2100 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 1022135; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Augsburger, M.; Rivier, L.; Mangin, P., Comparison of different immunoassays and GC-MS screening of benzodiazepines in urine, J. Pharm. Biomed. Anal., 18, 1998, 681-687.) NIST Spectra nist ri
      2127.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.34 mm; Column length: 18 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 100 C; End T: 275 C; End time: 5 min; Start time: 2 min; CAS no: 1022135; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: de Baere, S.M.; Lambert, W.E.; van Bocxlaer, J.F.; de Leenheer, A.P., Quantitative gas chromatographic analysis of 3-cyano-3,3-diphenylpropionic acid, the acidic metabolite of bezitramide (Burgodin), in urine, J. Anal. Toxicol., 20, 1996, 159-164.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 421.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 209.0±25.9 °C
Index of Refraction: 1.627
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1114.97
ACD/KOC (pH 5.5): 5281.41
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1115.68
ACD/KOC (pH 7.4): 5284.78
Polar Surface Area: 29 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 199.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-005  (Modified Grain method)
    Subcooled liquid VP: 9.05E-005 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):  6.041
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.95 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.941E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -7.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3493
   Biowin2 (Non-Linear Model)     :   0.0449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3142  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2022  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0135
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8607
 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):  0.0121 Pa (9.05E-005 mm Hg)
  Log Koa (Koawin est  ): 11.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  0.091 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0089 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3960 E-12 cm3/molecule-sec
      Half-Life =     0.743 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  699.9
      Log Koc:  2.845 

 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 = 1.721 (BCF = 52.58)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.194E+005  hours   (3.414E+004 days)
    Half-Life from Model Lake : 8.939E+006  hours   (3.725E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.0079          17.8         1000       
   Water     10.7            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.3             8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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