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N-(3,4-Dimethoxyphenyl)-N~2~-(methylsulfonyl)-N~2~-1-naphthylglycinamide
COc1ccc(cc1OC)NC(=O)CN(c2cccc3c2cccc3)S(=O)(=O)C
InChI=1S/C21H22N2O5S/c1-27-19-12-11-16(13-20(19)28-2)22-21(24)14-23(29(3,25)26)18-10-6-8-15-7-4-5-9-17(15)18/h4-13H,14H2,1-3H3,(H,22,24)
GDSPSTZQONHTQX-UHFFFAOYSA-N
CSID:864073, http://www.chemspider.com/Chemical-Structure.864073.html (accessed 16:25, Apr 29, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.38 (Adapted Stein & Brown method) Melting Pt (deg C): 265.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.58E-014 (Modified Grain method) Subcooled liquid VP: 3.29E-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): 9.653 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51741 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.282E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -12.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0242 Biowin2 (Non-Linear Model) : 0.9868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1128 (months ) Biowin4 (Primary Survey Model) : 3.6094 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1290 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5428 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): 4.39E-009 Pa (3.29E-011 mm Hg) Log Koa (Koawin est ): 15.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 684 Octanol/air (Koa) model: 292 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 = 265.2338 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.035 Min 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 : 1.196E+004 Log Koc: 4.078 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 = 1.474 (BCF = 29.8) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 1.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.764E+010 hours (3.652E+009 days) Half-Life from Model Lake : 9.561E+011 hours (3.984E+010 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.00317 0.968 1000 Water 12.3 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.204 1.3e+004 0 Persistence Time: 2.4e+003 hr
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