Try beta.chemspider
- 2 of 2 defined stereocentres
(4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-(2-propyn-1-yl)-L-proline
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)CC#C
InChI=1S/C13H19NO4/c1-5-6-9-7-10(11(15)16)14(8-9)12(17)18-13(2,3)4/h1,9-10H,6-8H2,2-4H3,(H,15,16)/t9-,10+/m1/s1
DMBBSZBBZZUEMF-ZJUUUORDSA-N
CSID:2042808, http://www.chemspider.com/Chemical-Structure.2042808.html (accessed 00:59, May 3, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.98 (Adapted Stein & Brown method) Melting Pt (deg C): 134.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.12E-006 (Modified Grain method) Subcooled liquid VP: 9.01E-005 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): 496.2 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2261.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.782E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -9.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5953 Biowin2 (Non-Linear Model) : 0.3410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7452 (weeks-months) Biowin4 (Primary Survey Model) : 3.9080 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2789 Biowin6 (MITI Non-Linear Model): 0.1060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3148 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): 0.012 Pa (9.01E-005 mm Hg) Log Koa (Koawin est ): 11.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00025 Octanol/air (Koa) model: 0.104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00894 Mackay model : 0.0196 Octanol/air (Koa) model: 0.892 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.1901 E-12 cm3/molecule-sec Half-Life = 0.366 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.397 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 95.82 Log Koc: 1.981 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: 2.41 (estimated) Volatilization from Water: Henry LC: 1.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.254E+007 hours (2.606E+006 days) Half-Life from Model Lake : 6.822E+008 hours (2.843E+007 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 0.000127 8.79 1000 Water 17 900 1000 Soil 82.9 1.8e+003 1000 Sediment 0.119 8.1e+003 0 Persistence Time: 1.61e+003 hr
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