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4-{2-[3-(4-Methoxy-2-methylbenzoyl)-2-(4-methylphenyl)-4,5-dioxo-1-pyrrolidinyl]ethyl}morpholin-4-ium
Cc1ccc(cc1)C2C(C(=O)C(=O)N2CC[NH+]3CCOCC3)C(=O)c4ccc(cc4C)OC
InChI=1S/C26H30N2O5/c1-17-4-6-19(7-5-17)23-22(24(29)21-9-8-20(32-3)16-18(21)2)25(30)26(31)28(23)11-10-27-12-14-33-15-13-27/h4-9,16,22-23H,10-15H2,1-3H3/p+1
PWJBVORJNUVQPL-UHFFFAOYSA-O
CSID:3944759, http://www.chemspider.com/Chemical-Structure.3944759.html (accessed 06:17, 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) = 0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.65 (Adapted Stein & Brown method) Melting Pt (deg C): 263.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.98E-014 (Modified Grain method) Subcooled liquid VP: 4.13E-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): 223.7 log Kow used: 0.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 649.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.645E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.96 (KowWin est) Log Kaw used: -19.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4387 Biowin2 (Non-Linear Model) : 0.0323 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6556 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0232 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0493 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1244 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): 5.51E-009 Pa (4.13E-011 mm Hg) Log Koa (Koawin est ): 20.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 545 Octanol/air (Koa) model: 1.66E+008 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 = 250.3277 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.513 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 : 798.2 Log Koc: 2.902 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 = 0.500 (BCF = 3.162) log Kow used: 0.96 (estimated) Volatilization from Water: Henry LC: 3.31E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.755E+018 hours (1.564E+017 days) Half-Life from Model Lake : 4.096E+019 hours (1.707E+018 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.05e-010 1.03 1000 Water 47.7 4.32e+003 1000 Soil 52.2 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.68e+003 hr
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