- Double-bond stereo
(2Z)-2-Benzylidene-N-hydroxy-N'-(4-phenylbutyl)malonamide
c1ccc(cc1)CCCCNC(=O)/C(=C/c2ccccc2)/C(=O)NO
InChI=1S/C20H22N2O3/c23-19(21-14-8-7-11-16-9-3-1-4-10-16)18(20(24)22-25)15-17-12-5-2-6-13-17/h1-6,9-10,12-13,15,25H,7-8,11,14H2,(H,21,23)(H,22,24)/b18-15-
SSMFYKLOASBXPA-SDXDJHTJSA-N
CSID:17273185, http://www.chemspider.com/Chemical-Structure.17273185.html (accessed 21:02, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.35 (Adapted Stein & Brown method) Melting Pt (deg C): 263.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-016 (Modified Grain method) Subcooled liquid VP: 8.01E-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): 9.414 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 392.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.318E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -14.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1074 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3663 (weeks-months) Biowin4 (Primary Survey Model) : 3.5062 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0129 Biowin6 (MITI Non-Linear Model): 0.0186 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3671 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): 1.07E-011 Pa (8.01E-014 mm Hg) Log Koa (Koawin est ): 18.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E+005 Octanol/air (Koa) model: 4.34E+005 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 = 37.0086 E-12 cm3/molecule-sec Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.468 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2.318E+005 Log Koc: 5.365 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 = 1.904 (BCF = 80.17) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 3.32E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.244E+013 hours (1.352E+012 days) Half-Life from Model Lake : 3.539E+014 hours (1.475E+013 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.00482 4.53 1000 Water 12 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.654 8.1e+003 0 Persistence Time: 1.8e+003 hr
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