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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
3.37
XLogP:
2.70
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
3.37
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ACD/LogD (pH 7.4): |
3.37
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ACD/BCF (pH 5.5): |
213.56
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ACD/BCF (pH 7.4): |
213.56
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ACD/KOC (pH 5.5): |
1618.35
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ACD/KOC (pH 7.4): |
1618.35
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#H bond acceptors: |
1
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#H bond donors: |
0
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#Freely Rotating Bonds: |
3
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Polar Surface Area: |
23.79
Å2
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|
Index of Refraction: |
1.465
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Molar Refractivity: |
48.09
cm3
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Molar Volume: |
173.8
cm3
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Polarizability: |
19.06
10-24cm3
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Surface Tension: |
29.4
dyne/cm
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Density: |
0.858
g/cm3
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Flash Point: |
103.7
°C
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Enthalpy of Vaporization: |
48.51
kJ/mol
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Boiling Point: |
247.9
°C at 760 mmHg
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Vapour Pressure: |
0.025
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 244.67 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0362 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 45.57
log Kow used: 3.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 540.99 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Allylic/Vinyl Nitriles
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.45E-003 atm-m3/mole
Group Method: 3.08E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.560E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.47 (KowWin est)
Log Kaw used: -1.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.697
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9835
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7870 (weeks )
Biowin4 (Primary Survey Model) : 3.5672 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4523
Biowin6 (MITI Non-Linear Model): 0.3602
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5023
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): 4.67 Pa (0.035 mm Hg)
Log Koa (Koawin est ): 4.697
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.43E-007
Octanol/air (Koa) model: 1.22E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.32E-005
Mackay model : 5.14E-005
Octanol/air (Koa) model: 9.77E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.5096 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.240 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.369686 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 38.050 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 3.73E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 443.6
Log Koc: 2.647
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 = 1.969 (BCF = 93.02)
log Kow used: 3.47 (estimated)
Volatilization from Water:
Henry LC: 0.000308 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.569 hours
Half-Life from Model Lake : 141.4 hours (5.89 days)
Removal In Wastewater Treatment:
Total removal: 22.72 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 11.48 percent
Total to Air: 11.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0805 0.505 1000
Water 19 360 1000
Soil 80.1 720 1000
Sediment 0.792 3.24e+003 0
Persistence Time: 410 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13, 0, 0, 4, 0, 0, 0, 0, 4, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.03 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase; | 1stw | 0.00 |
| Other Enzymes | ALR2, aldose reductase; | 1ah3 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase; | 1xgj | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor; | 1xq2 | 0.47 |
| Kinases | CDK2, cyclindependent kinase 2; | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase; | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1; | 1p4g | 0.00 |
| Other Enzymes | cyclooxygenase-2 | 1cx2 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase; | 3dfr | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor; | 1m17 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.06 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase; | 1agw | 0.00 |
| Serine Proteases | FXa, factor Xa; | 1f0r | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase; | 1c2t | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase â; | 1a8i | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor; | 1m2z | 0.10 |
| Other Enzymes | HIVPR, HIV protease; | 1hpx | 0.01 |
| Other Enzymes | HIVRT, HIV reverse transcriptase; | 1rt1 | 0.00 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase; | 1hw8 | 0.32 |
| Kinases | HSP90, human heat shock protein 90; | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase; | 1p44 | 0.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor; | 2aa2 | 0.00 |
| Other Enzymes | NA, neuraminidase; | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein; | 1kv2 | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase; | 1efy | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5; | 1xp0 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase; | | 0.02 |
| Other Enzymes | PNP, purine nucleoside phosphorylase; | 1b8o | 0.01 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor ç; | 1fm9 | 0.02 |
| Nuclear Hormone Receptors | PR, progesterone receptor; | 1sr7 | 0.30 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R; | 1mvc | 0.54 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase; | 1a7a | 0.00 |
| Kinases | SRC, tyrosine kinase SRC; | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Kinases | TK, thymidine kinase; | 1kim | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor; | 1vr2 | 0.00 |
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