Try beta.chemspider
- Double-bond stereo
(2E)-N,N-Dibenzyl-3-(2,4-dichlorophenyl)acrylamide
c1ccc(cc1)CN(Cc2ccccc2)C(=O)/C=C/c3ccc(cc3Cl)Cl
InChI=1S/C23H19Cl2NO/c24-21-13-11-20(22(25)15-21)12-14-23(27)26(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-15H,16-17H2/b14-12+
YNHJFQDSBOAKRB-WYMLVPIESA-N
CSID:4873898, http://www.chemspider.com/Chemical-Structure.4873898.html (accessed 02:06, 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) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.51 (Adapted Stein & Brown method) Melting Pt (deg C): 216.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-010 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 0.01626 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.005298 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.554E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -9.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6604 Biowin2 (Non-Linear Model) : 0.4108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9000 (months ) Biowin4 (Primary Survey Model) : 3.1605 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3201 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5023 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): 2.11E-006 Pa (1.58E-008 mm Hg) Log Koa (Koawin est ): 15.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42 Octanol/air (Koa) model: 2.08E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.9961 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 55.6561 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.422 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.306 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): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.442E+006 Log Koc: 6.537 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 = 4.077 (BCF = 1.193e+004) log Kow used: 6.20 (estimated) Volatilization from Water: Henry LC: 4.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.556E+008 hours (1.065E+007 days) Half-Life from Model Lake : 2.788E+009 hours (1.162E+008 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 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 0.000892 4.09 1000 Water 2 1.44e+003 1000 Soil 47.4 2.88e+003 1000 Sediment 50.6 1.3e+004 0 Persistence Time: 5.48e+003 hr
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