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- Double-bond stereo
(2Z,5Z)-3-Allyl-5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2(3H)-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-thioxo-4-imidazolidinylidene)-1,3-thiazolidin-4-one
CCN\1C(=C(S/C1=c\2/c(=O)n(/c(=C/3\C(=O)N(C(=S)N3c4ccccc4)C)/s2)CC=C)C)C
InChI=1S/C23H24N4O2S3/c1-6-13-26-20(29)18(22-25(7-2)14(3)15(4)31-22)32-21(26)17-19(28)24(5)23(30)27(17)16-11-9-8-10-12-16/h6,8-12H,1,7,13H2,2-5H3/b21-17-,22-18-
CLPAFGKKVIFOLH-SVJWQLCWSA-N
CSID:2350195, http://www.chemspider.com/Chemical-Structure.2350195.html (accessed 00:14, Jul 9, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.29 (Adapted Stein & Brown method) Melting Pt (deg C): 311.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.09E-017 (Modified Grain method) Subcooled liquid VP: 8.32E-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): 0.009907 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4617 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.276E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -7.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0701 Biowin2 (Non-Linear Model) : 0.9776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7327 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4817 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2745 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6882 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): 1.11E-011 Pa (8.32E-014 mm Hg) Log Koa (Koawin est ): 13.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E+005 Octanol/air (Koa) model: 11.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.5890 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.943749 E-17 cm3/molecule-sec Half-Life = 0.128 Days (at 7E11 mol/cm3) Half-Life = 3.075 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 : 2.486E+004 Log Koc: 4.395 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 = 3.770 (BCF = 5883) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 3.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.053E+006 hours (1.689E+005 days) Half-Life from Model Lake : 4.422E+007 hours (1.842E+006 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.00423 0.759 1000 Water 1.97 4.32e+003 1000 Soil 51.6 8.64e+003 1000 Sediment 46.5 3.89e+004 0 Persistence Time: 8.27e+003 hr
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