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- Double-bond stereo
4-Methyl-N-[(E)-phenylmethylene]benzenesulfonamide
CC1=CC=C(C=C1)S(=O)(=O)/N=C/C2=CC=CC=C2
InChI=1S/C14H13NO2S/c1-12-7-9-14(10-8-12)18(16,17)15-11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11+
HVCKVBQOKOFBFH-RVDMUPIBSA-N
CSID:7855690, http://www.chemspider.com/Chemical-Structure.7855690.html (accessed 08:56, Jul 6, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.85 (Adapted Stein & Brown method) Melting Pt (deg C): 139.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.66E-007 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 3.28 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.093389 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.009E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -3.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8068 Biowin2 (Non-Linear Model) : 0.8459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5733 (weeks-months) Biowin4 (Primary Survey Model) : 3.4100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0463 Biowin6 (MITI Non-Linear Model): 0.0352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1433 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): 0.00165 Pa (1.24E-005 mm Hg) Log Koa (Koawin est ): 7.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00181 Octanol/air (Koa) model: 7.18E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0615 Mackay model : 0.127 Octanol/air (Koa) model: 0.000574 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7902 E-12 cm3/molecule-sec Half-Life = 1.373 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.476 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.924E+004 Log Koc: 4.284 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 = 2.732 (BCF = 539.2) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 2.41E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 40.76 hours (1.699 days) Half-Life from Model Lake : 579.7 hours (24.16 days) Removal In Wastewater Treatment: Total removal: 54.28 percent Total biodegradation: 0.50 percent Total sludge adsorption: 53.21 percent Total to Air: 0.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.908 33 1000 Water 13.7 900 1000 Soil 76 1.8e+003 1000 Sediment 9.36 8.1e+003 0 Persistence Time: 1.21e+003 hr
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