Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
2-[(2S)-3-[(4-Fluorophenyl)(hydroxy)methylene]-2-(2-furyl)-4,5-dioxo-1-pyrrolidinyl]-N,N-dimethylethanaminium
Fc1ccc(cc1)C(O)=C3C(=O)C(=O)N([C@@H]3c2occc2)CC[NH+](C)C
InChI=1S/C19H19FN2O4/c1-21(2)9-10-22-16(14-4-3-11-26-14)15(18(24)19(22)25)17(23)12-5-7-13(20)8-6-12/h3-8,11,16,23H,9-10H2,1-2H3/p+1/t16-/m1/s1
OWKPLIOSYLPVBE-MRXNPFEDSA-O
CSID:5350435, http://www.chemspider.com/Chemical-Structure.5350435.html (accessed 08:57, May 14, 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) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.28 (Adapted Stein & Brown method) Melting Pt (deg C): 223.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-013 (Modified Grain method) Subcooled liquid VP: 3.87E-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): 923.1 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1132.4 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 : 4.74E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.502E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -17.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0694 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8512 (months ) Biowin4 (Primary Survey Model) : 3.3910 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0137 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4160 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): 5.16E-009 Pa (3.87E-011 mm Hg) Log Koa (Koawin est ): 18.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 581 Octanol/air (Koa) model: 1.03E+006 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 = 241.0355 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 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 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 : 472.8 Log Koc: 2.675 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: 0.91 (estimated) Volatilization from Water: Henry LC: 4.74E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.338E+016 hours (9.743E+014 days) Half-Life from Model Lake : 2.551E+017 hours (1.063E+016 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 1.72e-008 0.697 1000 Water 44.3 1.44e+003 1000 Soil 55.6 2.88e+003 1000 Sediment 0.0931 1.3e+004 0 Persistence Time: 1.27e+003 hr
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