Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl benzoate
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)c2ccccc2)C(C)C
InChI=1S/C17H24O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16-/m1/s1
TTYVYRHNIVBWCB-VNQPRFMTSA-N
CSID:148731, http://www.chemspider.com/Chemical-Structure.148731.html (accessed 15:48, May 21, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.11 (Adapted Stein & Brown method) Melting Pt (deg C): 70.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000138 (Modified Grain method) Subcooled liquid VP: 0.000368 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): 0.2124 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-004 atm-m3/mole Group Method: 1.28E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.226E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -2.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9259 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7860 (weeks ) Biowin4 (Primary Survey Model) : 3.7059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3694 Biowin6 (MITI Non-Linear Model): 0.1591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1027 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): 0.0491 Pa (0.000368 mm Hg) Log Koa (Koawin est ): 7.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.11E-005 Octanol/air (Koa) model: 2.12E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0022 Mackay model : 0.00487 Octanol/air (Koa) model: 0.00169 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.1458 E-12 cm3/molecule-sec Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.371 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00354 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.381E+004 Log Koc: 4.140 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 = 3.798 (BCF = 6282) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 0.000128 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.027 hours Half-Life from Model Lake : 233.8 hours (9.741 days) Removal In Wastewater Treatment: Total removal: 91.37 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.42 percent Total to Air: 0.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.705 12.7 1000 Water 8.44 360 1000 Soil 42.4 720 1000 Sediment 48.5 3.24e+003 0 Persistence Time: 818 hr
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