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- Charge
- Double-bond stereo
- 1 of 1 defined stereocentres
3-{(2S,3Z)-2-(2,5-Dimethoxyphenyl)-3-[hydroxy(phenyl)methylene]-4,5-dioxo-1-pyrrolidinyl}-N,N-diethyl-1-propanaminium
O=C3\C(=C(/O)c1ccccc1)[C@H](c2cc(OC)ccc2OC)N(C3=O)CCC[NH+](CC)CC
InChI=1S/C26H32N2O5/c1-5-27(6-2)15-10-16-28-23(20-17-19(32-3)13-14-21(20)33-4)22(25(30)26(28)31)24(29)18-11-8-7-9-12-18/h7-9,11-14,17,23,29H,5-6,10,15-16H2,1-4H3/p+1/b24-22-/t23-/m0/s1
FYCNQJIOJUZSJL-FEYWKWKCSA-O
CSID:5357405, http://www.chemspider.com/Chemical-Structure.5357405.html (accessed 17:02, May 17, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.22 (Adapted Stein & Brown method) Melting Pt (deg C): 272.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-017 (Modified Grain method) Subcooled liquid VP: 2.02E-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): 4.144 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.817 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 : 3.33E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.561E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -19.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.836 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0876 Biowin2 (Non-Linear Model) : 0.9886 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9558 (months ) Biowin4 (Primary Survey Model) : 3.4008 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2639 Biowin6 (MITI Non-Linear Model): 0.0325 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0184 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): 2.69E-012 Pa (2.02E-014 mm Hg) Log Koa (Koawin est ): 22.836 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+006 Octanol/air (Koa) model: 1.68E+010 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 = 206.8677 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.620 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 : 1918 Log Koc: 3.283 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 = 1.590 (BCF = 38.89) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 3.33E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.74E+018 hours (1.558E+017 days) Half-Life from Model Lake : 4.08E+019 hours (1.7E+018 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 1.43e-007 0.768 1000 Water 10.9 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 0.253 1.3e+004 0 Persistence Time: 2.67e+003 hr
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