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1 hit(s) found in 0.06 seconds
Search term: BTANRVKWQNVYAZ-UICOGKGYEV
Found by InChIKey (full match)
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2-BUTANOL​ (D)
4712-39-4
[RN]
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ACD/LogP: |
0.69
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
0.69
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ACD/LogD (pH 7.4): |
0.69
|
|
ACD/BCF (pH 5.5): |
1.97
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ACD/BCF (pH 7.4): |
1.97
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|
ACD/KOC (pH 5.5): |
56.63
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ACD/KOC (pH 7.4): |
56.63
|
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#H bond acceptors: |
1
|
#H bond donors: |
1
|
|
#Freely Rotating Bonds: |
2
|
Polar Surface Area: |
9.23
Å2
|
|
Index of Refraction: |
1.393
|
Molar Refractivity: |
22.07
cm3
|
|
Molar Volume: |
92.4
cm3
|
Polarizability: |
8.75
10-24cm3
|
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Surface Tension: |
24.3
dyne/cm
|
Density: |
0.812
g/cm3
|
|
Flash Point: |
26.7
°C
|
Enthalpy of Vaporization: |
40.75
kJ/mol
|
|
Boiling Point: |
96.6
°C at 760 mmHg
|
Vapour Pressure: |
25.2
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.77
Log Kow (Exper. database match) = 0.61
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 91.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -76.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 20.6 (Mean VP of Antoine & Grain methods)
MP (exp database): -114.7 deg C
BP (exp database): 99.5 deg C
VP (exp database): 6.70E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.304e+005
log Kow used: 0.61 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.81e+005 mg/L (25 deg C)
Exper. Ref: HEFTER,GT (1984A)
Water Sol (Exper. database match) = 1.25e+005 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0288e+005 mg/L
Wat Sol (Exper. database match) = 181000.00
Exper. Ref: HEFTER,GT (1984A)
Wat Sol (Exper. database match) = 125000.00
Exper. Ref: BEILSTEIN
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.99E-006 atm-m3/mole
Group Method: 1.62E-005 atm-m3/mole
Exper Database: 9.06E-06 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.541E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.61 (exp database)
Log Kaw used: -3.431 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.041
Log Koa (experimental database): 3.850
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8710
Biowin2 (Non-Linear Model) : 0.9558
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1953 (weeks )
Biowin4 (Primary Survey Model) : 3.8702 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6523
Biowin6 (MITI Non-Linear Model): 0.8530
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6698
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 893 Pa (6.7 mm Hg)
Log Koa (Exp database): 3.850
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.36E-009
Octanol/air (Koa) model: 1.74E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.21E-007
Mackay model : 2.69E-007
Octanol/air (Koa) model: 1.39E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.9751 E-12 cm3/molecule-sec
Half-Life = 1.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.867 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.95E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.048
Log Koc: 0.311
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 = 0.500 (BCF = 3.162)
log Kow used: 0.61 (expkow database)
Volatilization from Water:
Henry LC: 9.06E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 56.51 hours (2.355 days)
Half-Life from Model Lake : 688.7 hours (28.7 days)
Removal In Wastewater Treatment:
Total removal: 2.36 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.15 26.7 1000
Water 45.7 360 1000
Soil 51 720 1000
Sediment 0.0869 3.24e+003 0
Persistence Time: 338 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 8, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 1.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.78 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.35 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.02 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.02 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.02 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.01 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
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