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1-(3,4-Dichlorophenyl)-3-oxo-2-butanyl thiocyanate
CC(=O)C(Cc1ccc(c(c1)Cl)Cl)SC#N
InChI=1S/C11H9Cl2NOS/c1-7(15)11(16-6-14)5-8-2-3-9(12)10(13)4-8/h2-4,11H,5H2,1H3
WAHIVYVYNRQVEO-UHFFFAOYSA-N
CSID:4145814, http://www.chemspider.com/Chemical-Structure.4145814.html (accessed 07:16, Apr 24, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.39 (Adapted Stein & Brown method) Melting Pt (deg C): 133.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-006 (Modified Grain method) Subcooled liquid VP: 2.93E-005 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): 41.11 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.106E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -7.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3137 Biowin2 (Non-Linear Model) : 0.0082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0828 (months ) Biowin4 (Primary Survey Model) : 3.0308 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0547 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0139 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): 0.00391 Pa (2.93E-005 mm Hg) Log Koa (Koawin est ): 10.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000768 Octanol/air (Koa) model: 0.00406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.027 Mackay model : 0.0579 Octanol/air (Koa) model: 0.245 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6990 E-12 cm3/molecule-sec Half-Life = 0.572 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.864 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0424 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 460.4 Log Koc: 2.663 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 = 1.666 (BCF = 46.34) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 1.74E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.572E+005 hours (2.321E+004 days) Half-Life from Model Lake : 6.078E+006 hours (2.533E+005 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.0088 13.7 1000 Water 10.5 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.312 1.3e+004 0 Persistence Time: 2.66e+003 hr
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