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2,4-Bis(3,4-dimethoxyphenyl)-4-oxobutanenitrile
COc1ccc(cc1OC)C(CC(=O)c2ccc(c(c2)OC)OC)C#N
InChI=1S/C20H21NO5/c1-23-17-7-5-13(10-19(17)25-3)15(12-21)9-16(22)14-6-8-18(24-2)20(11-14)26-4/h5-8,10-11,15H,9H2,1-4H3
KNSUGJPUWURPHN-UHFFFAOYSA-N
CSID:259169, http://www.chemspider.com/Chemical-Structure.259169.html (accessed 02:00, Apr 27, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.91 (Adapted Stein & Brown method) Melting Pt (deg C): 197.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-009 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 49.16 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.826E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -12.661 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4198 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0765 (months ) Biowin4 (Primary Survey Model) : 3.5561 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7158 Biowin6 (MITI Non-Linear Model): 0.5286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3245 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): 1.67E-005 Pa (1.25E-007 mm Hg) Log Koa (Koawin est ): 14.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.18 Octanol/air (Koa) model: 145 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.867 Mackay model : 0.935 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.7048 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.924 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.124E+004 Log Koc: 4.051 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 = 0.085 (BCF = 1.218) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 5.34E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.067E+011 hours (8.612E+009 days) Half-Life from Model Lake : 2.255E+012 hours (9.395E+010 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 3.74e-007 3.85 1000 Water 20.9 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 2e+003 hr
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