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2-(Ethyl{2-[(3-methoxyphenyl)amino]-2-oxoethyl}amino)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide
CCN(CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2)CC(=O)Nc3cccc(c3)OC
InChI=1S/C23H30N4O5S/c1-3-26(17-23(29)25-19-7-6-8-20(15-19)32-2)16-22(28)24-18-9-11-21(12-10-18)33(30,31)27-13-4-5-14-27/h6-12,15H,3-5,13-14,16-17H2,1-2H3,(H,24,28)(H,25,29)
VBYAPSOONSXLLV-UHFFFAOYSA-N
CSID:4148908, http://www.chemspider.com/Chemical-Structure.4148908.html (accessed 10:56, May 11, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.32 (Adapted Stein & Brown method) Melting Pt (deg C): 314.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-017 (Modified Grain method) Subcooled liquid VP: 5.73E-014 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): 6.657 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.751 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.030E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -15.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8686 Biowin2 (Non-Linear Model) : 0.8426 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7291 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3630 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0424 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5212 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): 7.64E-012 Pa (5.73E-014 mm Hg) Log Koa (Koawin est ): 18.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E+005 Octanol/air (Koa) model: 5.98E+005 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 = 243.7880 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 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 : 2.93E+004 Log Koc: 4.467 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 = 1.278 (BCF = 18.98) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 3.73E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.419E+014 hours (1.425E+013 days) Half-Life from Model Lake : 3.73E+015 hours (1.554E+014 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 0.000385 1.05 1000 Water 11.3 4.32e+003 1000 Soil 88.6 8.64e+003 1000 Sediment 0.117 3.89e+004 0 Persistence Time: 4.89e+003 hr
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