Try beta.chemspider
N-[(4-Methylphenyl)sulfonyl]-1-indolinecarboxamide
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCc3c2cccc3
InChI=1S/C16H16N2O3S/c1-12-6-8-14(9-7-12)22(20,21)17-16(19)18-11-10-13-4-2-3-5-15(13)18/h2-9H,10-11H2,1H3,(H,17,19)
OMQABHXBGVHEQC-UHFFFAOYSA-N
CSID:294461, http://www.chemspider.com/Chemical-Structure.294461.html (accessed 22:54, Jun 17, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.70 (Adapted Stein & Brown method) Melting Pt (deg C): 211.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-010 (Modified Grain method) Subcooled liquid VP: 2.96E-008 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): 27.49 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6421 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.619E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -7.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7063 Biowin2 (Non-Linear Model) : 0.4183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3503 (weeks-months) Biowin4 (Primary Survey Model) : 3.2542 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1578 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5409 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): 3.95E-006 Pa (2.96E-008 mm Hg) Log Koa (Koawin est ): 10.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.76 Octanol/air (Koa) model: 0.0216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 0.634 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.1013 E-12 cm3/molecule-sec Half-Life = 0.507 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.083 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2936 Log Koc: 3.468 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 = 1.603 (BCF = 40.05) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 2.71E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.843E+006 hours (1.601E+005 days) Half-Life from Model Lake : 4.192E+007 hours (1.747E+006 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 0.0673 12.2 1000 Water 13.8 900 1000 Soil 85.8 1.8e+003 1000 Sediment 0.307 8.1e+003 0 Persistence Time: 1.61e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight