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- Double-bond stereo
4-{[(Z)-(3-Chloro-5-methyl-6-oxo-2,4-cyclohexadien-1-ylidene)(4-chlorophenyl)methyl]amino}butanamide
CC1=CC(=C/C(=C(\c2ccc(cc2)Cl)/NCCCC(=O)N)/C1=O)Cl
InChI=1S/C18H18Cl2N2O2/c1-11-9-14(20)10-15(18(11)24)17(22-8-2-3-16(21)23)12-4-6-13(19)7-5-12/h4-7,9-10,22H,2-3,8H2,1H3,(H2,21,23)/b17-15-
SOKTYCGXWGIOCB-ICFOKQHNSA-N
CSID:4678139, http://www.chemspider.com/Chemical-Structure.4678139.html (accessed 22:59, Apr 25, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.08 (Adapted Stein & Brown method) Melting Pt (deg C): 223.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.99E-011 (Modified Grain method) Subcooled liquid VP: 6.72E-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): 22.55 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 145.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.064E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -14.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6507 Biowin2 (Non-Linear Model) : 0.0631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9600 (months ) Biowin4 (Primary Survey Model) : 3.2813 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1043 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8937 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): 8.96E-007 Pa (6.72E-009 mm Hg) Log Koa (Koawin est ): 17.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.35 Octanol/air (Koa) model: 8.2E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.3301 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.085 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.852895 E-17 cm3/molecule-sec Half-Life = 0.402 Days (at 7E11 mol/cm3) Half-Life = 9.641 Hrs 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 : 2.328E+004 Log Koc: 4.367 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 = 1.415 (BCF = 26.03) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 4.12E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.716E+013 hours (1.132E+012 days) Half-Life from Model Lake : 2.963E+014 hours (1.235E+013 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 4.32e-008 1.77 1000 Water 12.2 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.174 1.3e+004 0 Persistence Time: 2.55e+003 hr
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