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N-Benzyl-2-{3-[(3-chlorobenzyl)sulfonyl]-1H-indol-1-yl}-N-methylacetamide
CN(Cc1ccccc1)C(=O)Cn2cc(c3c2cccc3)S(=O)(=O)Cc4cccc(c4)Cl
InChI=1S/C25H23ClN2O3S/c1-27(15-19-8-3-2-4-9-19)25(29)17-28-16-24(22-12-5-6-13-23(22)28)32(30,31)18-20-10-7-11-21(26)14-20/h2-14,16H,15,17-18H2,1H3
FMVIPEGPUAIHIS-UHFFFAOYSA-N
CSID:20364029, http://www.chemspider.com/Chemical-Structure.20364029.html (accessed 01:31, Jul 5, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.04 (Adapted Stein & Brown method) Melting Pt (deg C): 273.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-014 (Modified Grain method) Subcooled liquid VP: 1.13E-011 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): 0.156 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17192 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.114E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -15.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6810 Biowin2 (Non-Linear Model) : 0.2409 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9284 (months ) Biowin4 (Primary Survey Model) : 3.2190 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4909 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3202 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): 1.51E-009 Pa (1.13E-011 mm Hg) Log Koa (Koawin est ): 19.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+003 Octanol/air (Koa) model: 1.31E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.5507 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.872 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.262E+006 Log Koc: 6.721 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 = 2.792 (BCF = 618.8) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 1.55E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.163E+013 hours (3.401E+012 days) Half-Life from Model Lake : 8.905E+014 hours (3.71E+013 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 1.03e-005 3.74 1000 Water 7.61 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 8.05 1.3e+004 0 Persistence Time: 3.11e+003 hr
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