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N-[2-(Dipropylamino)ethyl]-1,2-bis(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide
CCCN(CCC)CCNC(=O)C1CC(=O)N(C1C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
InChI=1S/C27H37N3O4/c1-5-16-29(17-6-2)18-15-28-27(32)24-19-25(31)30(21-9-13-23(34-4)14-10-21)26(24)20-7-11-22(33-3)12-8-20/h7-14,24,26H,5-6,15-19H2,1-4H3,(H,28,32)
FJZROMHESKRYIG-UHFFFAOYSA-N
CSID:7829234, http://www.chemspider.com/Chemical-Structure.7829234.html (accessed 05:27, Jun 1, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.60 (Adapted Stein & Brown method) Melting Pt (deg C): 282.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-015 (Modified Grain method) Subcooled liquid VP: 3.9E-012 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): 2.303 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.496E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -15.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0038 Biowin2 (Non-Linear Model) : 0.9824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6863 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4502 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2662 Biowin6 (MITI Non-Linear Model): 0.0320 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9918 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): 5.2E-010 Pa (3.9E-012 mm Hg) Log Koa (Koawin est ): 18.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.77E+003 Octanol/air (Koa) model: 3.84E+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 = 175.7487 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 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 : 1.253E+005 Log Koc: 5.098 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 = 1.734 (BCF = 54.19) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 2.26E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.602E+013 hours (2.334E+012 days) Half-Life from Model Lake : 6.111E+014 hours (2.546E+013 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 2.05e-005 1.46 1000 Water 5.96 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.255 3.89e+004 0 Persistence Time: 6.92e+003 hr
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