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- Double-bond stereo
N,N'-Bis[2-(4-methoxyphenyl)ethyl]-2-[(2E)-3-phenyl-2-propen-1-ylidene]malonamide
COc1ccc(cc1)CCNC(=O)C(=C/C=C/c2ccccc2)C(=O)NCCc3ccc(cc3)OC
InChI=1S/C30H32N2O4/c1-35-26-15-11-24(12-16-26)19-21-31-29(33)28(10-6-9-23-7-4-3-5-8-23)30(34)32-22-20-25-13-17-27(36-2)18-14-25/h3-18H,19-22H2,1-2H3,(H,31,33)(H,32,34)/b9-6+
KEHJTCSUSSBNAT-RMKNXTFCSA-N
CSID:4899394, http://www.chemspider.com/Chemical-Structure.4899394.html (accessed 09:04, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.60 (Adapted Stein & Brown method) Melting Pt (deg C): 312.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-017 (Modified Grain method) Subcooled liquid VP: 6.77E-014 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): 0.00536 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.063341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.79E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.711E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -15.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4384 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7759 (months ) Biowin4 (Primary Survey Model) : 3.5815 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0278 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5374 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): 9.03E-012 Pa (6.77E-014 mm Hg) Log Koa (Koawin est ): 21.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.32E+005 Octanol/air (Koa) model: 8.09E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.8828 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.260 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.547E+006 Log Koc: 6.816 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 = 4.010 (BCF = 1.024e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 9.79E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.317E+014 hours (5.485E+012 days) Half-Life from Model Lake : 1.436E+015 hours (5.984E+013 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 0.000758 1.33 1000 Water 2.16 1.44e+003 1000 Soil 48 2.88e+003 1000 Sediment 49.9 1.3e+004 0 Persistence Time: 5.32e+003 hr
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