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2-(3-Chloropropyl)-2,3-diphenylpentanenitrile
CCC(c1ccccc1)C(CCCCl)(C#N)c2ccccc2
InChI=1S/C20H22ClN/c1-2-19(17-10-5-3-6-11-17)20(16-22,14-9-15-21)18-12-7-4-8-13-18/h3-8,10-13,19H,2,9,14-15H2,1H3
XPUJSJODYNDCNB-UHFFFAOYSA-N
CSID:3513477, http://www.chemspider.com/Chemical-Structure.3513477.html (accessed 06:05, Jun 13, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.53 (Adapted Stein & Brown method) Melting Pt (deg C): 147.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method) Subcooled liquid VP: 2.34E-006 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): 0.02434 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017724 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.242E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -4.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9216 Biowin2 (Non-Linear Model) : 0.9786 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0115 (months ) Biowin4 (Primary Survey Model) : 3.0198 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1952 Biowin6 (MITI Non-Linear Model): 0.0362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0877 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): 0.000312 Pa (2.34E-006 mm Hg) Log Koa (Koawin est ): 11.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00962 Octanol/air (Koa) model: 0.0305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.258 Mackay model : 0.435 Octanol/air (Koa) model: 0.709 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4360 E-12 cm3/molecule-sec Half-Life = 0.693 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.315 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.346 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.297E+005 Log Koc: 5.633 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 = 4.140 (BCF = 1.381e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 3.84E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2694 hours (112.3 days) Half-Life from Model Lake : 2.954E+004 hours (1231 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.114 16.6 1000 Water 2.18 1.44e+003 1000 Soil 37 2.88e+003 1000 Sediment 60.7 1.3e+004 0 Persistence Time: 4.45e+003 hr
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