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N-[2,5-Dioxo-1-(4-propoxyphenyl)-3-pyrrolidinyl]-N-(4-propoxyphenyl)-2-furamide
CCCOc1ccc(cc1)N2C(=O)CC(C2=O)N(c3ccc(cc3)OCCC)C(=O)c4ccco4
InChI=1S/C27H28N2O6/c1-3-15-33-21-11-7-19(8-12-21)28(27(32)24-6-5-17-35-24)23-18-25(30)29(26(23)31)20-9-13-22(14-10-20)34-16-4-2/h5-14,17,23H,3-4,15-16,18H2,1-2H3
ZNQFHBJZJVSAPN-UHFFFAOYSA-N
CSID:2232791, http://www.chemspider.com/Chemical-Structure.2232791.html (accessed 01:30, Apr 25, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.43 (Adapted Stein & Brown method) Melting Pt (deg C): 302.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-016 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 2.627 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.006416 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.60E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.418E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -12.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.436 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9947 Biowin2 (Non-Linear Model) : 0.9686 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9756 (months ) Biowin4 (Primary Survey Model) : 3.5199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1326 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5612 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): 3.77E-011 Pa (2.83E-013 mm Hg) Log Koa (Koawin est ): 15.436 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E+004 Octanol/air (Koa) model: 670 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 = 96.9442 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.324 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4.654E+004 Log Koc: 4.668 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 = 1.631 (BCF = 42.77) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 9.6E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.331E+011 hours (5.547E+009 days) Half-Life from Model Lake : 1.452E+012 hours (6.052E+010 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 0.0567 2.65 1000 Water 14.5 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.389 1.3e+004 0 Persistence Time: 1.74e+003 hr
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