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- Double-bond stereo
S-[(2E)-2,3-Dichloro-2-propen-1-yl] diisopropylcarbamothioate
CC(C)N(C(C)C)C(=O)SC/C(=C\Cl)/Cl
InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5+
SPANOECCGNXGNR-WEVVVXLNSA-N
CSID:4874545, http://www.chemspider.com/Chemical-Structure.4874545.html (accessed 04:17, 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) = 4.08 Log Kow (Exper. database match) = 4.49 Exper. Ref: Ellington,JJ & Stancil,FE (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.63 (Adapted Stein & Brown method) Melting Pt (deg C): 83.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000445 (Modified Grain method) MP (exp database): 25 deg C BP (exp database): 150 @ 9 mm Hg deg C VP (exp database): 1.50E-04 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.667 log Kow used: 4.49 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 14 mg/L (25 deg C) Exper. Ref: WORTHING,CR & WALKER,SB (1983) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.587 mg/L Wat Sol (Exper. database match) = 14.00 Exper. Ref: WORTHING,CR & WALKER,SB (1983) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.87E-006 atm-m3/mole Group Method: Incomplete Exper Database: 3.80E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.933E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (exp database) Log Kaw used: -3.809 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4757 Biowin2 (Non-Linear Model) : 0.0286 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2090 (months ) Biowin4 (Primary Survey Model) : 3.4503 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1772 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1092 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): 0.02 Pa (0.00015 mm Hg) Log Koa (Koawin est ): 8.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00015 Octanol/air (Koa) model: 4.89E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00539 Mackay model : 0.0119 Octanol/air (Koa) model: 0.00389 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1388 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.552 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.023261 E-17 cm3/molecule-sec Half-Life = 49.268 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00862 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1040 Log Koc: 3.017 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 = 2.757 (BCF = 571.9) log Kow used: 4.49 (expkow database) Volatilization from Water: Henry LC: 3.8E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 255 hours (10.62 days) Half-Life from Model Lake : 2919 hours (121.6 days) Removal In Wastewater Treatment: Total removal: 55.56 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.95 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.173 7.06 1000 Water 11.7 1.44e+003 1000 Soil 76.8 2.88e+003 1000 Sediment 11.3 1.3e+004 0 Persistence Time: 1.81e+003 hr
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