- Double-bond stereo
(5Z)-3-Cyclohexyl-5-(4-ethoxy-5-isopropyl-2-methylbenzylidene)-1-methyl-2-thioxo-4-imidazolidinone
CCOc1cc(c(cc1C(C)C)/C=C\2/C(=O)N(C(=S)N2C)C3CCCCC3)C
InChI=1S/C23H32N2O2S/c1-6-27-21-12-16(4)17(13-19(21)15(2)3)14-20-22(26)25(23(28)24(20)5)18-10-8-7-9-11-18/h12-15,18H,6-11H2,1-5H3/b20-14-
FBAAIBUMOPVGOP-ZHZULCJRSA-N
CSID:5014225, http://www.chemspider.com/Chemical-Structure.5014225.html (accessed 20:38, Mar 28, 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) = 7.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.31 (Adapted Stein & Brown method) Melting Pt (deg C): 241.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-012 (Modified Grain method) Subcooled liquid VP: 7.45E-010 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): 0.002044 log Kow used: 7.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012082 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.793E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.23 (KowWin est) Log Kaw used: -7.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2184 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9977 (months ) Biowin4 (Primary Survey Model) : 3.6207 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1854 Biowin6 (MITI Non-Linear Model): 0.0280 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6921 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): 9.93E-008 Pa (7.45E-010 mm Hg) Log Koa (Koawin est ): 14.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.2 Octanol/air (Koa) model: 188 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.7092 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.670 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.243E+004 Log Koc: 4.094 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 = 4.499 (BCF = 3.155e+004) log Kow used: 7.23 (estimated) Volatilization from Water: Henry LC: 5.43E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.158E+006 hours (8.992E+004 days) Half-Life from Model Lake : 2.354E+007 hours (9.809E+005 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.0116 1.21 1000 Water 1.49 1.44e+003 1000 Soil 31 2.88e+003 1000 Sediment 67.5 1.3e+004 0 Persistence Time: 4.68e+003 hr
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