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- Charge
- Double-bond stereo
- 1 of 1 defined stereocentres
4-(2-{(2R,3E)-3-[Hydroxy(4-isopropoxyphenyl)methylene]-4,5-dioxo-2-phenyl-1-pyrrolidinyl}ethyl)morpholin-4-ium
O=C2/C(=C(/O)c1ccc(OC(C)C)cc1)[C@H](N(C2=O)CC[NH+]3CCOCC3)c4ccccc4
InChI=1S/C26H30N2O5/c1-18(2)33-21-10-8-20(9-11-21)24(29)22-23(19-6-4-3-5-7-19)28(26(31)25(22)30)13-12-27-14-16-32-17-15-27/h3-11,18,23,29H,12-17H2,1-2H3/p+1/b24-22+/t23-/m1/s1
JEIPCZWSTWQZMZ-ZHHPLPSFSA-O
CSID:5357426, http://www.chemspider.com/Chemical-Structure.5357426.html (accessed 06:41, Jun 13, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.73 (Adapted Stein & Brown method) Melting Pt (deg C): 275.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-017 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 32.49 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.15 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 : 2.91E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.014E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -20.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6093 Biowin2 (Non-Linear Model) : 0.2342 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0097 (months ) Biowin4 (Primary Survey Model) : 3.3169 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0365 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1138 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): 1.68E-012 Pa (1.26E-014 mm Hg) Log Koa (Koawin est ): 22.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+006 Octanol/air (Koa) model: 1.8E+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 = 251.9554 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 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 : 454.8 Log Koc: 2.658 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 = 0.795 (BCF = 6.237) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 2.91E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.271E+019 hours (1.779E+018 days) Half-Life from Model Lake : 4.659E+020 hours (1.941E+019 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 2.97e-008 0.677 1000 Water 24.5 1.44e+003 1000 Soil 75.4 2.88e+003 1000 Sediment 0.0902 1.3e+004 0 Persistence Time: 1.84e+003 hr
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