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N-(4-{[3-(9H-Carbazol-9-yl)-2-hydroxypropyl](methylsulfonyl)amino}phenyl)acetamide
CC(=O)Nc1ccc(cc1)N(CC(Cn2c3ccccc3c4c2cccc4)O)S(=O)(=O)C
InChI=1S/C24H25N3O4S/c1-17(28)25-18-11-13-19(14-12-18)27(32(2,30)31)16-20(29)15-26-23-9-5-3-7-21(23)22-8-4-6-10-24(22)26/h3-14,20,29H,15-16H2,1-2H3,(H,25,28)
PKMQNYDZVVSEQH-UHFFFAOYSA-N
CSID:2178521, http://www.chemspider.com/Chemical-Structure.2178521.html (accessed 21:29, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.70 (Adapted Stein & Brown method) Melting Pt (deg C): 295.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-019 (Modified Grain method) Subcooled liquid VP: 4.92E-016 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): 0.1746 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1735 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.623E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -17.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6962 Biowin2 (Non-Linear Model) : 0.1398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0523 (months ) Biowin4 (Primary Survey Model) : 3.2431 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2807 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0921 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): 6.56E-014 Pa (4.92E-016 mm Hg) Log Koa (Koawin est ): 20.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.57E+007 Octanol/air (Koa) model: 6.5E+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 = 232.9435 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 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 : 2.943E+004 Log Koc: 4.469 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 = 1.185 (BCF = 15.31) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 1.8E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.912E+015 hours (2.88E+014 days) Half-Life from Model Lake : 7.54E+016 hours (3.142E+015 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 0.00315 1.1 1000 Water 10.2 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.517 1.3e+004 0 Persistence Time: 2.59e+003 hr
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