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4-(4-Chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile
c1ccc(cc1)C(CCc2ccc(cc2)Cl)(Cn3cncn3)C#N
InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2
RQDJADAKIFFEKQ-UHFFFAOYSA-N
CSID:77712, http://www.chemspider.com/Chemical-Structure.77712.html (accessed 16:02, Apr 26, 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) = 4.23 Log Kow (Exper. database match) = 3.23 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.06 (Adapted Stein & Brown method) Melting Pt (deg C): 197.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-008 (Modified Grain method) MP (exp database): 125 deg C VP (exp database): 3.75E-08 mm Hg at 20 deg C Subcooled liquid VP: 3.66E-007 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.045 log Kow used: 3.23 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.2 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4856 mg/L Wat Sol (Exper. database match) = 0.20 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-010 atm-m3/mole Group Method: Incomplete Exper Database: 8.31E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.107E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (exp database) Log Kaw used: -5.469 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7106 Biowin2 (Non-Linear Model) : 0.8187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9009 (months ) Biowin4 (Primary Survey Model) : 2.9142 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0109 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8018 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): 4.88E-005 Pa (3.66E-007 mm Hg) Log Koa (Koawin est ): 8.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0615 Octanol/air (Koa) model: 0.000123 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.689 Mackay model : 0.831 Octanol/air (Koa) model: 0.00972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7775 E-12 cm3/molecule-sec Half-Life = 1.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.127 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.352E+006 Log Koc: 6.131 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 = 1.787 (BCF = 61.25) log Kow used: 3.23 (expkow database) Volatilization from Water: Henry LC: 8.31E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.293E+004 hours (538.9 days) Half-Life from Model Lake : 1.412E+005 hours (5885 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.239 26.3 1000 Water 12.1 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 0.527 1.3e+004 0 Persistence Time: 2.1e+003 hr
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