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4-{3-[3-Benzoyl-2-(4-isopropylphenyl)-4,5-dioxo-1-pyrrolidinyl]propyl}morpholin-4-ium
CC(C)c1ccc(cc1)C2C(C(=O)C(=O)N2CCC[NH+]3CCOCC3)C(=O)c4ccccc4
InChI=1S/C27H32N2O4/c1-19(2)20-9-11-21(12-10-20)24-23(25(30)22-7-4-3-5-8-22)26(31)27(32)29(24)14-6-13-28-15-17-33-18-16-28/h3-5,7-12,19,23-24H,6,13-18H2,1-2H3/p+1
ZLQQZNAMJKRVHL-UHFFFAOYSA-O
CSID:3943936, http://www.chemspider.com/Chemical-Structure.3943936.html (accessed 11:58, Jun 16, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.21 (Adapted Stein & Brown method) Melting Pt (deg C): 260.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-013 (Modified Grain method) Subcooled liquid VP: 6.46E-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): 50.48 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 188.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.011E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -18.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3811 Biowin2 (Non-Linear Model) : 0.0121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8149 (months ) Biowin4 (Primary Survey Model) : 3.0224 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1665 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6665 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): 8.61E-009 Pa (6.46E-011 mm Hg) Log Koa (Koawin est ): 20.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 348 Octanol/air (Koa) model: 2.71E+007 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 = 202.9572 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 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 : 3815 Log Koc: 3.581 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 = -0.206 (BCF = 0.6218) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 1.19E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.042E+017 hours (4.342E+015 days) Half-Life from Model Lake : 1.137E+018 hours (4.737E+016 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 2.42e-009 1.26 1000 Water 29.3 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
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