N-(4-Chloro-2-methylphenyl)-1,3-dithietan-2-imine
Cc1cc(ccc1N=C2SCS2)Cl
InChI=1S/C9H8ClNS2/c1-6-4-7(10)2-3-8(6)11-9-12-5-13-9/h2-4H,5H2,1H3
XYJUOQPINFXBEZ-UHFFFAOYSA-N
CSID:58902, http://www.chemspider.com/Chemical-Structure.58902.html (accessed 01:28, Mar 29, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.79 (Adapted Stein & Brown method) Melting Pt (deg C): 103.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.47E-005 (Modified Grain method) Subcooled liquid VP: 0.000547 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): 29.45 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 128.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.720E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -5.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5104 Biowin2 (Non-Linear Model) : 0.1555 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4100 (weeks-months) Biowin4 (Primary Survey Model) : 3.2824 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1207 Biowin6 (MITI Non-Linear Model): 0.0316 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3443 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): 0.0729 Pa (0.000547 mm Hg) Log Koa (Koawin est ): 9.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.11E-005 Octanol/air (Koa) model: 0.00054 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00148 Mackay model : 0.00328 Octanol/air (Koa) model: 0.0414 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.3750 E-12 cm3/molecule-sec Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.491 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00238 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8889 Log Koc: 3.949 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 = 2.019 (BCF = 104.5) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 3.77E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.354E+004 hours (980.9 days) Half-Life from Model Lake : 2.569E+005 hours (1.071E+004 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.165 11 1000 Water 14.1 900 1000 Soil 84.7 1.8e+003 1000 Sediment 1.09 8.1e+003 0 Persistence Time: 1.43e+003 hr
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