Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
5-Oxo-1-[(2E)-3-phenyl-2-propenoyl]-L-proline
c1ccc(cc1)/C=C/C(=O)N2[C@@H](CCC2=O)C(=O)O
InChI=1S/C14H13NO4/c16-12(8-6-10-4-2-1-3-5-10)15-11(14(18)19)7-9-13(15)17/h1-6,8,11H,7,9H2,(H,18,19)/b8-6+/t11-/m0/s1
PNBJXAUJYIKDDX-IOCXFXADSA-N
CSID:679461, http://www.chemspider.com/Chemical-Structure.679461.html (accessed 00:46, 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.17 (Adapted Stein & Brown method) Melting Pt (deg C): 206.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-010 (Modified Grain method) Subcooled liquid VP: 6.13E-008 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): 3217 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15281 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.847E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -10.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8249 Biowin2 (Non-Linear Model) : 0.8544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0128 (weeks ) Biowin4 (Primary Survey Model) : 3.8641 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2274 Biowin6 (MITI Non-Linear Model): 0.0561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4163 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): 8.17E-006 Pa (6.13E-008 mm Hg) Log Koa (Koawin est ): 11.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.367 Octanol/air (Koa) model: 0.207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.2081 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 47.8681 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.839 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.681 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 91.23 Log Koc: 1.960 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: 0.95 (estimated) Volatilization from Water: Henry LC: 2.59E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.64E+009 hours (1.517E+008 days) Half-Life from Model Lake : 3.971E+010 hours (1.654E+009 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 0.00012 4.67 1000 Water 35 360 1000 Soil 65 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 607 hr
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