Try beta.chemspider
1-(4-Bromophenyl)-3-[methyl(oxido)phenyl-lambda~6~-sulfanylidene]thiourea
CS(=NC(=S)Nc1ccc(cc1)Br)(=O)c2ccccc2
InChI=1S/C14H13BrN2OS2/c1-20(18,13-5-3-2-4-6-13)17-14(19)16-12-9-7-11(15)8-10-12/h2-10H,1H3,(H,16,19)
URCAIOQZOIAKOV-UHFFFAOYSA-N
CSID:2098863, http://www.chemspider.com/Chemical-Structure.2098863.html (accessed 09:22, Jul 7, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.48 (Adapted Stein & Brown method) Melting Pt (deg C): 193.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-009 (Modified Grain method) Subcooled liquid VP: 1.28E-007 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): 0.1307 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021038 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.142E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7996 Biowin2 (Non-Linear Model) : 0.6404 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2149 (months ) Biowin4 (Primary Survey Model) : 3.3717 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0187 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4521 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): 1.71E-005 Pa (1.28E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.176 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.864 Mackay model : 0.934 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7041 E-12 cm3/molecule-sec Half-Life = 0.780 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.366 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 762.5 Log Koc: 2.882 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 = 3.410 (BCF = 2571) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 8.14E-009 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.382E+005 hours (5758 days) Half-Life from Model Lake : 1.508E+006 hours (6.282E+004 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.094 18.7 1000 Water 5.35 1.44e+003 1000 Soil 61.1 2.88e+003 1000 Sediment 33.5 1.3e+004 0 Persistence Time: 3.39e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight