Try beta.chemspider
2-Amino-6-[(3,5-dimethylphenyl)sulfonyl]benzonitrile
Cc1cc(cc(c1)S(=O)(=O)c2cccc(c2C#N)N)C
InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
SWGDXLAZBZDUBR-UHFFFAOYSA-N
CSID:1482, http://www.chemspider.com/Chemical-Structure.1482.html (accessed 14:46, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.41 (Adapted Stein & Brown method) Melting Pt (deg C): 196.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-009 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 27.67 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.344E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -10.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7938 Biowin2 (Non-Linear Model) : 0.9445 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1993 (months ) Biowin4 (Primary Survey Model) : 3.1240 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0936 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7579 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): 2.71E-005 Pa (2.03E-007 mm Hg) Log Koa (Koawin est ): 13.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.111 Octanol/air (Koa) model: 4.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.8 Mackay model : 0.899 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.1767 E-12 cm3/molecule-sec Half-Life = 1.490 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.884 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1274 Log Koc: 3.105 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 = 1.519 (BCF = 33.05) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 1.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.526E+008 hours (3.969E+007 days) Half-Life from Model Lake : 1.039E+010 hours (4.33E+008 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 3.62e-005 35.8 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.215 1.3e+004 0 Persistence Time: 2.62e+003 hr
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