Try beta.chemspider
- 5 of 5 defined stereocentres
(1S,2S)-2-({[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}carbonyl)cyclopropanecarboxylic acid
O=C(O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)[C@@H]2[C@@H](C(=O)O)C2
InChI=1S/C15H24O4/c1-8(2)10-5-4-9(3)6-13(10)19-15(18)12-7-11(12)14(16)17/h8-13H,4-7H2,1-3H3,(H,16,17)/t9-,10+,11+,12+,13-/m1/s1
ZJAOAVRRNBJCLX-QNWJLWSRSA-N
CSID:9324963, http://www.chemspider.com/Chemical-Structure.9324963.html (accessed 11:01, May 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.46 (Adapted Stein & Brown method) Melting Pt (deg C): 120.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.12E-006 (Modified Grain method) Subcooled liquid VP: 6.31E-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): 8.699 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94.662 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-009 atm-m3/mole Group Method: 4.45E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.890E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -6.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8667 Biowin2 (Non-Linear Model) : 0.9806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1110 (weeks ) Biowin4 (Primary Survey Model) : 4.0751 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5304 Biowin6 (MITI Non-Linear Model): 0.2005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5073 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00841 Pa (6.31E-005 mm Hg) Log Koa (Koawin est ): 10.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000357 Octanol/air (Koa) model: 0.024 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0127 Mackay model : 0.0277 Octanol/air (Koa) model: 0.658 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.9788 E-12 cm3/molecule-sec Half-Life = 0.564 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.763 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0202 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 196.7 Log Koc: 2.294 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.994E-003 L/mol-sec Kb Half-Life at pH 8: 7.335 years Kb Half-Life at pH 7: 73.349 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 4.45E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.155E+006 hours (8.981E+004 days) Half-Life from Model Lake : 2.351E+007 hours (9.797E+005 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 0.0075 13.5 1000 Water 15.1 360 1000 Soil 80.6 720 1000 Sediment 4.25 3.24e+003 0 Persistence Time: 811 hr
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