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N-[2-Hydroxy-3-(4-morpholinyl)propyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide
Cc1ccc(cc1)S(=O)(=O)N(CC(CN2CCOCC2)O)c3cccc(c3)[N+](=O)[O-]
InChI=1S/C20H25N3O6S/c1-16-5-7-20(8-6-16)30(27,28)22(17-3-2-4-18(13-17)23(25)26)15-19(24)14-21-9-11-29-12-10-21/h2-8,13,19,24H,9-12,14-15H2,1H3
XOEYUOBYAGGAKL-UHFFFAOYSA-N
CSID:2155009, http://www.chemspider.com/Chemical-Structure.2155009.html (accessed 00:54, Jun 10, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.17 (Adapted Stein & Brown method) Melting Pt (deg C): 250.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-015 (Modified Grain method) Subcooled liquid VP: 5.34E-013 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): 218.2 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 792.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.55E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.885E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -15.730 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1040 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8888 (months ) Biowin4 (Primary Survey Model) : 2.8742 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4590 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3065 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): 7.12E-011 Pa (5.34E-013 mm Hg) Log Koa (Koawin est ): 17.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21E+004 Octanol/air (Koa) model: 8.51E+004 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 = 174.9089 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.734 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 : 418.1 Log Koc: 2.621 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 = 0.042 (BCF = 1.101) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 4.55E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.685E+014 hours (1.119E+013 days) Half-Life from Model Lake : 2.929E+015 hours (1.221E+014 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.000101 1.47 1000 Water 27.5 1.44e+003 1000 Soil 72.4 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.72e+003 hr
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