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3-{(2R)-3-[Hydroxy(4-methoxyphenyl)methylene]-2-[4-(2-methyl-2-propanyl)phenyl]-4,5-dioxo-1-pyrrolidinyl}-N,N-dimethyl-1-propanaminium
O=C3C(=C(O)c1ccc(OC)cc1)[C@@H](c2ccc(cc2)C(C)(C)C)N(C3=O)CCC[NH+](C)C
InChI=1S/C27H34N2O4/c1-27(2,3)20-12-8-18(9-13-20)23-22(24(30)19-10-14-21(33-6)15-11-19)25(31)26(32)29(23)17-7-16-28(4)5/h8-15,23,30H,7,16-17H2,1-6H3/p+1/t23-/m1/s1
FVUJBTDUYLXVFG-HSZRJFAPSA-O
CSID:5350169, http://www.chemspider.com/Chemical-Structure.5350169.html (accessed 04:43, Jul 9, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.18 (Adapted Stein & Brown method) Melting Pt (deg C): 266.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-016 (Modified Grain method) Subcooled liquid VP: 4.87E-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): 0.8074 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.25E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.004E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -18.472 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6446 Biowin2 (Non-Linear Model) : 0.2178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7842 (months ) Biowin4 (Primary Survey Model) : 3.1682 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0441 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9599 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): 6.49E-012 Pa (4.87E-014 mm Hg) Log Koa (Koawin est ): 22.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.62E+005 Octanol/air (Koa) model: 4.81E+009 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 = 171.1656 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.750 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 5044 Log Koc: 3.703 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 = 2.242 (BCF = 174.4) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 8.25E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.506E+017 hours (6.277E+015 days) Half-Life from Model Lake : 1.643E+018 hours (6.847E+016 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 1.32e-006 0.86 1000 Water 8.72 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.68 1.3e+004 0 Persistence Time: 2.89e+003 hr
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