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1,3,4-Oxadiazole, 2-(1,1'-biphenyl)-4-yl-5-(4-(1,1-dimethylethyl)phenyl)-
1,3,4-Oxadiazole, 2-(4-biphenylyl)-5-(p-tert-butylphenyl)-
1,3,4-oxadiazole, 2-[1,1'-biphenyl]-4-yl-5-[4-(1,1-dimethylethyl)phenyl]-
2-(4-Biphenylyl)-5-[4-(2-methyl-2-propanyl)phenyl]-1,3,4-oxadiazole
2-(Biphenyl-4-yl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
239-135-7
[EINECS/ELINCS]
2-biphenyl-4-yl-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
1,3,4-Oxadiazole, 2-[1, 1'-biphenyl]-4-yl-5-[4- (1,1-dimethylethyl)phenyl]-
15082-28-7
[RN]
2-(4-biphenylyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
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2-(4-BIPHENYLYL)-5-(P-TERT-BUTYLPHENYL)-1,3,4-OXADIAZOLE
2-(4-tert-Butylphenyl)-5-(4-biphenyl)-1,3,4-oxadiazole
2-(4-tert-Butylphenyl)-5-(4-biphenylyl)-1,3,4-oxadiazole
58740-23-1
[RN]
79818-45-4
[RN]
Butyl-PBD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
20526_FLUKA
B8378_SIGMA
NSC 158164
NSC158164
ZINC01601801
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 533.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 228.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.61E-011 (Modified Grain method)
Subcooled liquid VP: 3.95E-009 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): 0.03359
log Kow used: 6.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0033999 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.35E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.624E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.13 (KowWin est)
Log Kaw used: -6.863 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.993
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5230
Biowin2 (Non-Linear Model) : 0.1247
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2258 (months )
Biowin4 (Primary Survey Model) : 3.1878 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1667
Biowin6 (MITI Non-Linear Model): 0.0034
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7593
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): 5.27E-007 Pa (3.95E-009 mm Hg)
Log Koa (Koawin est ): 12.993
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.7
Octanol/air (Koa) model: 2.42
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.3728 E-12 cm3/molecule-sec
Half-Life = 0.744 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.930 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3.74E+006
Log Koc: 6.573
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 = 4.024 (BCF = 1.056e+004)
log Kow used: 6.13 (estimated)
Volatilization from Water:
Henry LC: 3.35E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.29E+005 hours (1.371E+004 days)
Half-Life from Model Lake : 3.59E+006 hours (1.496E+005 days)
Removal In Wastewater Treatment:
Total removal: 92.64 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.86 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 0.0911 17.9 1000
Water 2.4 1.44e+003 1000
Soil 41.5 2.88e+003 1000
Sediment 56 1.3e+004 0
Persistence Time: 4.53e+003 hr
User Data
- experimental physchem properties
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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- miscellaneous
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 9, 13, 0, 0, 23, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.83 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.56 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.12 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.08 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.07 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.03 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.02 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
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