Try beta.chemspider
- 3 of 3 defined stereocentres
2-({[(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl]oxy}carbonyl)benzoic acid
O=C(O[C@@H]1[C@H](CC[C@@H](C1)C)C(C)C)c2ccccc2C(=O)O
InChI=1S/C18H24O4/c1-11(2)13-9-8-12(3)10-16(13)22-18(21)15-7-5-4-6-14(15)17(19)20/h4-7,11-13,16H,8-10H2,1-3H3,(H,19,20)/t12-,13+,16-/m0/s1
LJFJPDHXAWVDSA-ZENOOKHLSA-N
CSID:9128584, http://www.chemspider.com/Chemical-Structure.9128584.html (accessed 11:28, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.19 (Adapted Stein & Brown method) Melting Pt (deg C): 157.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-007 (Modified Grain method) Subcooled liquid VP: 3.75E-006 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): 0.2941 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4928 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-009 atm-m3/mole Group Method: 1.09E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.247E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -6.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9537 Biowin2 (Non-Linear Model) : 0.9944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7546 (weeks ) Biowin4 (Primary Survey Model) : 3.6453 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6072 Biowin6 (MITI Non-Linear Model): 0.3520 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2455 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): 0.0005 Pa (3.75E-006 mm Hg) Log Koa (Koawin est ): 12.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.006 Octanol/air (Koa) model: 0.366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.178 Mackay model : 0.324 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.3732 E-12 cm3/molecule-sec Half-Life = 0.552 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.625 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1234 Log Koc: 3.091 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec Kb Half-Life at pH 8: 2.332 years Kb Half-Life at pH 7: 23.323 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 1.09E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.371E+005 hours (3.905E+004 days) Half-Life from Model Lake : 1.022E+007 hours (4.26E+005 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 0.0179 13.3 1000 Water 10.3 360 1000 Soil 63.9 720 1000 Sediment 25.8 3.24e+003 0 Persistence Time: 1.01e+003 hr
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