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N-[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-N-(2-furylmethyl)methanesulfonamide
CS(=O)(=O)N(Cc1ccco1)CC(Cn2c3ccccc3c4c2cccc4)O
InChI=1S/C21H22N2O4S/c1-28(25,26)22(15-17-7-6-12-27-17)13-16(24)14-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-12,16,24H,13-15H2,1H3
OQAFDLPAPSSOHY-UHFFFAOYSA-N
CSID:2162737, http://www.chemspider.com/Chemical-Structure.2162737.html (accessed 07:53, Apr 23, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.71 (Adapted Stein & Brown method) Melting Pt (deg C): 235.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-014 (Modified Grain method) Subcooled liquid VP: 5.5E-012 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): 0.5148 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 111.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.984E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -12.657 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5113 Biowin2 (Non-Linear Model) : 0.0229 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2238 (months ) Biowin4 (Primary Survey Model) : 3.1143 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3138 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3565 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): 7.33E-010 Pa (5.5E-012 mm Hg) Log Koa (Koawin est ): 15.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.09E+003 Octanol/air (Koa) model: 1.5E+003 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 = 241.5276 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.572E+004 Log Koc: 4.196 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 = 1.061 (BCF = 11.5) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 5.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.168E+011 hours (9.035E+009 days) Half-Life from Model Lake : 2.365E+012 hours (9.856E+010 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.00556 1.06 1000 Water 11.1 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.38 1.3e+004 0 Persistence Time: 2.41e+003 hr
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