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O-(4-Methylphenyl) (2,4-dichlorophenyl)carbamothioate
Cc1ccc(cc1)OC(=S)Nc2ccc(cc2Cl)Cl
InChI=1S/C14H11Cl2NOS/c1-9-2-5-11(6-3-9)18-14(19)17-13-7-4-10(15)8-12(13)16/h2-8H,1H3,(H,17,19)
VKFVTZBOPQLBLI-UHFFFAOYSA-N
CSID:789016, http://www.chemspider.com/Chemical-Structure.789016.html (accessed 03:38, Jul 4, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.27 (Adapted Stein & Brown method) Melting Pt (deg C): 153.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-007 (Modified Grain method) Subcooled liquid VP: 6.55E-006 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): 0.2668 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0060608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.912E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -5.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3683 Biowin2 (Non-Linear Model) : 0.0204 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9745 (months ) Biowin4 (Primary Survey Model) : 3.1917 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1488 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0082 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): 0.000873 Pa (6.55E-006 mm Hg) Log Koa (Koawin est ): 10.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00344 Octanol/air (Koa) model: 0.0103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.11 Mackay model : 0.216 Octanol/air (Koa) model: 0.451 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.1334 E-12 cm3/molecule-sec Half-Life = 0.355 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.259 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 814.3 Log Koc: 2.911 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 = 3.440 (BCF = 2753) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 1.4E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7391 hours (308 days) Half-Life from Model Lake : 8.078E+004 hours (3366 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 0.101 8.52 1000 Water 5.83 1.44e+003 1000 Soil 54.6 2.88e+003 1000 Sediment 39.5 1.3e+004 0 Persistence Time: 2.95e+003 hr
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