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2,2-Dibenzyl-3-phenylpropanenitrile
c1ccc(cc1)CC(Cc2ccccc2)(Cc3ccccc3)C#N
InChI=1S/C23H21N/c24-19-23(16-20-10-4-1-5-11-20,17-21-12-6-2-7-13-21)18-22-14-8-3-9-15-22/h1-15H,16-18H2
JKENZJAHUWCPAP-UHFFFAOYSA-N
CSID:249496, http://www.chemspider.com/Chemical-Structure.249496.html (accessed 02:27, 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) = 6.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.79 (Adapted Stein & Brown method) Melting Pt (deg C): 172.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-008 (Modified Grain method) Subcooled liquid VP: 5.58E-007 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): 0.02201 log Kow used: 6.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0050431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.072E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.34 (KowWin est) Log Kaw used: -5.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2706 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0579 (months ) Biowin4 (Primary Survey Model) : 2.9889 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1189 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6404 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): 7.44E-005 Pa (5.58E-007 mm Hg) Log Koa (Koawin est ): 12.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0403 Octanol/air (Koa) model: 0.349 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.593 Mackay model : 0.763 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.9817 E-12 cm3/molecule-sec Half-Life = 0.595 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.138 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.678 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.489E+006 Log Koc: 6.173 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 = 4.182 (BCF = 1.52e+004) log Kow used: 6.34 (estimated) Volatilization from Water: Henry LC: 3.76E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.748E+004 hours (1145 days) Half-Life from Model Lake : 2.999E+005 hours (1.25E+004 days) Removal In Wastewater Treatment: Total removal: 93.17 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.39 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 0.068 14.3 1000 Water 1.99 1.44e+003 1000 Soil 39.7 2.88e+003 1000 Sediment 58.2 1.3e+004 0 Persistence Time: 4.82e+003 hr
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