Try beta.chemspider
- Double-bond stereo
(2E)-3-(3,4-Dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acrylamide
COc1ccc(cc1OC)CCNC(=O)/C=C/c2ccc(c(c2)OC)OC
InChI=1S/C21H25NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)/b10-7+
OZNUPWACHHUIKC-JXMROGBWSA-N
CSID:894837, http://www.chemspider.com/Chemical-Structure.894837.html (accessed 02:48, May 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.09 (Adapted Stein & Brown method) Melting Pt (deg C): 223.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.35E-011 (Modified Grain method) Subcooled liquid VP: 7.12E-009 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): 19.53 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4482 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.61E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.339E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -13.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3632 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0168 (months ) Biowin4 (Primary Survey Model) : 3.7572 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5717 Biowin6 (MITI Non-Linear Model): 0.2973 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1534 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): 9.49E-007 Pa (7.12E-009 mm Hg) Log Koa (Koawin est ): 16.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16 Octanol/air (Koa) model: 4.75E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.1264 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 100.7864 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.308 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.274 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.342E+005 Log Koc: 5.370 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 = 1.438 (BCF = 27.41) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 7.61E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.483E+012 hours (6.178E+010 days) Half-Life from Model Lake : 1.618E+013 hours (6.74E+011 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 7.46e-007 2.38 1000 Water 12 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.182 1.3e+004 0 Persistence Time: 2.57e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight