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- Charge
- 1 of 1 defined stereocentres
(2R)-2-Cyclohexylpropanoate
[O-]C(=O)[C@H](C)C1CCCCC1
InChI=1S/C9H16O2/c1-7(9(10)11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,10,11)/p-1/t7-/m1/s1
VRLUSLNMNQAPOH-SSDOTTSWSA-M
CSID:5324623, http://www.chemspider.com/Chemical-Structure.5324623.html (accessed 15:32, May 23, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 259.69 (Adapted Stein & Brown method) Melting Pt (deg C): 54.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00862 (Modified Grain method) Subcooled liquid VP: 0.0161 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): 287.8 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3901.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-006 atm-m3/mole Group Method: 7.05E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.157E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -4.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7459 Biowin2 (Non-Linear Model) : 0.8074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2185 (weeks ) Biowin4 (Primary Survey Model) : 4.0079 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4893 Biowin6 (MITI Non-Linear Model): 0.5307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2168 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): 2.15 Pa (0.0161 mm Hg) Log Koa (Koawin est ): 7.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E-006 Octanol/air (Koa) model: 6.38E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.05E-005 Mackay model : 0.000112 Octanol/air (Koa) model: 0.00051 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.1523 E-12 cm3/molecule-sec Half-Life = 0.813 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.759 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.11E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 44.19 Log Koc: 1.645 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 7.05E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1039 hours (43.3 days) Half-Life from Model Lake : 1.144E+004 hours (476.8 days) Removal In Wastewater Treatment: Total removal: 8.80 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.61 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.37 19.5 1000 Water 23.8 360 1000 Soil 74.1 720 1000 Sediment 0.668 3.24e+003 0 Persistence Time: 491 hr
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