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- Double-bond stereo
N-(Phenylsulfonyl)benzenecarboximidoyl chloride
O=S(=O)(/N=C(\Cl)c1ccccc1)c2ccccc2
InChI=1S/C13H10ClNO2S/c14-13(11-7-3-1-4-8-11)15-18(16,17)12-9-5-2-6-10-12/h1-10H/b15-13-
FMGSGATZZHTVKD-SQFISAMPSA-N
CSID:7912317, http://www.chemspider.com/Chemical-Structure.7912317.html (accessed 11:47, Apr 30, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.48 (Adapted Stein & Brown method) Melting Pt (deg C): 137.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.78E-007 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 1.205 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.05227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.69E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.376E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -3.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7592 Biowin2 (Non-Linear Model) : 0.6861 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4518 (weeks-months) Biowin4 (Primary Survey Model) : 3.3533 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0368 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3035 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): 0.00143 Pa (1.07E-005 mm Hg) Log Koa (Koawin est ): 8.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0021 Octanol/air (Koa) model: 5.28E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0706 Mackay model : 0.144 Octanol/air (Koa) model: 0.00421 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7126 E-12 cm3/molecule-sec Half-Life = 2.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.236 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.964E+004 Log Koc: 4.293 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 = 3.020 (BCF = 1046) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 7.69E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 129 hours (5.377 days) Half-Life from Model Lake : 1548 hours (64.5 days) Removal In Wastewater Treatment: Total removal: 71.65 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.91 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.95 54.5 1000 Water 12.2 900 1000 Soil 67.7 1.8e+003 1000 Sediment 19.2 8.1e+003 0 Persistence Time: 1.4e+003 hr
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