|
|
Please
login
to be able to add spectra, identifiers, links and publications.
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
LogP: |
ACD/LogP:
0.76
XLogP:
0.80
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
-1.65
|
ACD/LogD (pH 7.4): |
0.05
|
|
ACD/BCF (pH 5.5): |
1
|
ACD/BCF (pH 7.4): |
1
|
|
ACD/KOC (pH 5.5): |
1
|
ACD/KOC (pH 7.4): |
12.15
|
|
#H bond acceptors: |
5
|
#H bond donors: |
1
|
|
#Freely Rotating Bonds: |
6
|
Polar Surface Area: |
51.3
Å2
|
|
Index of Refraction: |
1.613
|
Molar Refractivity: |
80.44
cm3
|
|
Molar Volume: |
230.9
cm3
|
Polarizability: |
31.89
10-24cm3
|
|
Surface Tension: |
56.3
dyne/cm
|
Density: |
1.31
g/cm3
|
|
Flash Point: |
232.2
°C
|
Enthalpy of Vaporization: |
75.97
kJ/mol
|
|
Boiling Point: |
460.3
°C at 760 mmHg
|
Vapour Pressure: |
2.87E-09
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.39
Log Kow (Exper. database match) = 0.98
Exper. Ref: Sangster (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 404.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 151.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method)
MP (exp database): 200 deg C
Subcooled liquid VP: 1.39E-007 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): 1.74e+004
log Kow used: 0.98 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+005 mg/L ( deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 41502 mg/L
Wat Sol (Exper. database match) = 100000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Epoxides
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.36E-016 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.542E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.98 (exp database)
Log Kaw used: -13.862 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.842
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5662
Biowin2 (Non-Linear Model) : 0.6507
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5127 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4071 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4140
Biowin6 (MITI Non-Linear Model): 0.0697
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6281
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): 1.85E-005 Pa (1.39E-007 mm Hg)
Log Koa (Koawin est ): 14.842
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.162
Octanol/air (Koa) model: 171
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.854
Mackay model : 0.928
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.7104 E-12 cm3/molecule-sec
Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.150 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 2.518E-003 L/mol-sec
Kb Half-Life at pH 8: 8.724 years
Kb Half-Life at pH 7: 87.235 years
Total Ka (acid-catalyzed) at 25 deg C : 1.309E-001 L/mol-sec
Ka Half-Life at pH 7: 1.678 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.98 (expkow database)
Volatilization from Water:
Henry LC: 3.36E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.035E+012 hours (1.265E+011 days)
Half-Life from Model Lake : 3.311E+013 hours (1.38E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 1.16e-007 4.3 1000
Water 40.9 900 1000
Soil 59.1 1.8e+003 1000
Sediment 0.0859 8.1e+003 0
Persistence Time: 1.05e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 5, 1, 0, 1, 2, 5, 5, 10, 0, 6, 2, 1, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.96 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
|
|