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2-(4-Chlorophenyl)-3-methylbutanenitrile
CC(C)C(C#N)c1ccc(cc1)Cl
InChI=1S/C11H12ClN/c1-8(2)11(7-13)9-3-5-10(12)6-4-9/h3-6,8,11H,1-2H3
RBGSZIRWNWQDOK-UHFFFAOYSA-N
CSID:92799, http://www.chemspider.com/Chemical-Structure.92799.html (accessed 20:39, Jul 6, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.53 Log Kow (Exper. database match) = 3.41 Exper. Ref: Wang,W et al. (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.62 (Adapted Stein & Brown method) Melting Pt (deg C): 49.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00225 (Modified Grain method) Subcooled liquid VP: 0.00376 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): 31.33 log Kow used: 3.41 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.938 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.830E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (exp database) Log Kaw used: -3.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7799 Biowin2 (Non-Linear Model) : 0.9472 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4822 (weeks-months) Biowin4 (Primary Survey Model) : 3.3378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1870 Biowin6 (MITI Non-Linear Model): 0.0856 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2398 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): 0.501 Pa (0.00376 mm Hg) Log Koa (Koawin est ): 7.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.98E-006 Octanol/air (Koa) model: 3.61E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000216 Mackay model : 0.000478 Octanol/air (Koa) model: 0.000288 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.8247 E-12 cm3/molecule-sec Half-Life = 2.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.603 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000347 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1478 Log Koc: 3.170 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 = 1.926 (BCF = 84.28) log Kow used: 3.41 (expkow database) Volatilization from Water: Henry LC: 4.28E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 191.8 hours (7.992 days) Half-Life from Model Lake : 2209 hours (92.04 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.96 percent Total to Air: 0.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.32 53.2 1000 Water 17.8 900 1000 Soil 79.8 1.8e+003 1000 Sediment 1.05 8.1e+003 0 Persistence Time: 1.08e+003 hr
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