- 2 of 2 defined stereocentres
(1S,3R)-3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)cyclopentanecarboxylic acid
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C1)C(=O)O
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m0/s1
RNJQBGXOSAQQDG-JGVFFNPUSA-N
CSID:1245078, http://www.chemspider.com/Chemical-Structure.1245078.html (accessed 13:54, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.60 (Adapted Stein & Brown method) Melting Pt (deg C): 113.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-005 (Modified Grain method) Subcooled liquid VP: 0.000259 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): 865.9 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17967 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.199E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -10.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6067 Biowin2 (Non-Linear Model) : 0.4212 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7983 (weeks ) Biowin4 (Primary Survey Model) : 3.9427 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3206 Biowin6 (MITI Non-Linear Model): 0.1636 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1688 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): 0.0345 Pa (0.000259 mm Hg) Log Koa (Koawin est ): 12.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E-005 Octanol/air (Koa) model: 0.552 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00313 Mackay model : 0.0069 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.9318 E-12 cm3/molecule-sec Half-Life = 0.488 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.852 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00501 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 2.07E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.283E+008 hours (1.784E+007 days) Half-Life from Model Lake : 4.672E+009 hours (1.947E+008 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 3.85e-005 11.7 1000 Water 20.1 360 1000 Soil 79.8 720 1000 Sediment 0.101 3.24e+003 0 Persistence Time: 737 hr
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