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N~2~-[(4-Ethoxyphenyl)sulfonyl]-N-(2-methoxy-5-nitrophenyl)-N~2~-(4-methylphenyl)glycinamide
CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2cc(ccc2OC)[N+](=O)[O-])c3ccc(cc3)C
InChI=1S/C24H25N3O7S/c1-4-34-20-10-12-21(13-11-20)35(31,32)26(18-7-5-17(2)6-8-18)16-24(28)25-22-15-19(27(29)30)9-14-23(22)33-3/h5-15H,4,16H2,1-3H3,(H,25,28)
IZJIEJPXTMCLEB-UHFFFAOYSA-N
CSID:1101896, http://www.chemspider.com/Chemical-Structure.1101896.html (accessed 00:31, May 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.92 (Adapted Stein & Brown method) Melting Pt (deg C): 303.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-016 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 0.03335 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00089359 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.725E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -14.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7333 Biowin2 (Non-Linear Model) : 0.7634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6804 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3098 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2130 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1185 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): 3.24E-011 Pa (2.43E-013 mm Hg) Log Koa (Koawin est ): 18.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E+004 Octanol/air (Koa) model: 1.56E+006 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 = 34.8779 E-12 cm3/molecule-sec Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.680 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 : 8.827E+004 Log Koc: 4.946 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 = 2.857 (BCF = 719.1) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 1.61E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.128E+012 hours (3.387E+011 days) Half-Life from Model Lake : 8.867E+013 hours (3.694E+012 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.00202 7.36 1000 Water 3.51 4.32e+003 1000 Soil 89.4 8.64e+003 1000 Sediment 7.12 3.89e+004 0 Persistence Time: 8.53e+003 hr
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