- Double-bond stereo
- 2 of 2 defined stereocentres
(4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-[(2E)-3-phenyl-2-propen-1-yl]-L-proline
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)C/C=C/c2ccccc2
InChI=1S/C19H25NO4/c1-19(2,3)24-18(23)20-13-15(12-16(20)17(21)22)11-7-10-14-8-5-4-6-9-14/h4-10,15-16H,11-13H2,1-3H3,(H,21,22)/b10-7+/t15-,16+/m1/s1
GUKHUCVSJCNYEV-ZHANPKHBSA-N
CSID:4646061, http://www.chemspider.com/Chemical-Structure.4646061.html (accessed 17:39, Mar 28, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.63 (Adapted Stein & Brown method) Melting Pt (deg C): 182.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-008 (Modified Grain method) Subcooled liquid VP: 8.39E-007 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): 2.041 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.258 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.124E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -9.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6862 Biowin2 (Non-Linear Model) : 0.5078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5946 (weeks-months) Biowin4 (Primary Survey Model) : 3.8002 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0999 Biowin6 (MITI Non-Linear Model): 0.0234 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0912 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): 0.000112 Pa (8.39E-007 mm Hg) Log Koa (Koawin est ): 14.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0268 Octanol/air (Koa) model: 69.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.492 Mackay model : 0.682 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.4233 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 88.0233 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.596 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.458 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.587 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3854 Log Koc: 3.586 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.964E-020 L/mol-sec Kb Half-Life at pH 8: 1.118E+018 years Kb Half-Life at pH 7: 1.118E+019 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 4.02E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.651E+008 hours (1.105E+007 days) Half-Life from Model Lake : 2.892E+009 hours (1.205E+008 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 6.15e-005 1.78 1000 Water 9.5 900 1000 Soil 80 1.8e+003 1000 Sediment 10.5 8.1e+003 0 Persistence Time: 2.05e+003 hr
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