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3-[2,3-Bis(benzyloxy)phenyl]propanenitrile
c1ccc(cc1)COc2cccc(c2OCc3ccccc3)CCC#N
InChI=1S/C23H21NO2/c24-16-8-14-21-13-7-15-22(25-17-19-9-3-1-4-10-19)23(21)26-18-20-11-5-2-6-12-20/h1-7,9-13,15H,8,14,17-18H2
UUJBHBAEOKFBLQ-UHFFFAOYSA-N
CSID:2080220, http://www.chemspider.com/Chemical-Structure.2080220.html (accessed 00:41, Jul 7, 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) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.48 (Adapted Stein & Brown method) Melting Pt (deg C): 192.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-009 (Modified Grain method) Subcooled liquid VP: 7.16E-008 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): 0.1582 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.005933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.47E-011 atm-m3/mole Group Method: 8.68E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.542E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -8.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4657 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2108 (months ) Biowin4 (Primary Survey Model) : 3.3825 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1417 Biowin6 (MITI Non-Linear Model): 0.0526 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2774 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): 9.55E-006 Pa (7.16E-008 mm Hg) Log Koa (Koawin est ): 13.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.314 Octanol/air (Koa) model: 10.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.6364 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.898 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.852E+005 Log Koc: 5.455 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 = 3.238 (BCF = 1729) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 8.68E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.25E+007 hours (5.208E+005 days) Half-Life from Model Lake : 1.364E+008 hours (5.682E+006 days) Removal In Wastewater Treatment: Total removal: 80.90 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.20 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 0.00503 3.79 1000 Water 5.88 1.44e+003 1000 Soil 71.4 2.88e+003 1000 Sediment 22.8 1.3e+004 0 Persistence Time: 3.51e+003 hr
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