Try beta.chemspider
- 5 of 5 defined stereocentres
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (1S,2R)-2-phenylcyclopropanecarboxylate
O=C(O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)[C@@H]3[C@H](c2ccccc2)C3
InChI=1S/C20H28O2/c1-13(2)16-10-9-14(3)11-19(16)22-20(21)18-12-17(18)15-7-5-4-6-8-15/h4-8,13-14,16-19H,9-12H2,1-3H3/t14-,16+,17+,18+,19-/m1/s1
NWQIYPLHWGNZLH-VINWQNLFSA-N
CSID:9219971, http://www.chemspider.com/Chemical-Structure.9219971.html (accessed 22:53, May 17, 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) = 6.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.18 (Adapted Stein & Brown method) Melting Pt (deg C): 103.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.72E-006 (Modified Grain method) Subcooled liquid VP: 5.74E-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): 0.01839 log Kow used: 6.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042187 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-005 atm-m3/mole Group Method: 6.00E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.089E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.82 (KowWin est) Log Kaw used: -2.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9615 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6226 (weeks-months) Biowin4 (Primary Survey Model) : 3.5796 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2726 Biowin6 (MITI Non-Linear Model): 0.0793 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0592 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): 0.00765 Pa (5.74E-005 mm Hg) Log Koa (Koawin est ): 9.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000392 Octanol/air (Koa) model: 0.000638 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.014 Mackay model : 0.0304 Octanol/air (Koa) model: 0.0486 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.0994 E-12 cm3/molecule-sec Half-Life = 0.463 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.556 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.486E+004 Log Koc: 4.929 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 = 2.899 (BCF = 792.9) log Kow used: 6.82 (estimated) Volatilization from Water: Henry LC: 6E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 170.9 hours (7.121 days) Half-Life from Model Lake : 2010 hours (83.74 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.97 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 0.152 11.1 1000 Water 2.28 900 1000 Soil 29.3 1.8e+003 1000 Sediment 68.3 8.1e+003 0 Persistence Time: 2.98e+003 hr
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