Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (1R)-2,2-dichlorocyclopropanecarboxylate
O=C(O[C@H]1[C@H](C(C)C)CC[C@@H](C)C1)[C@H]2CC2(Cl)Cl
InChI=1S/C14H22Cl2O2/c1-8(2)10-5-4-9(3)6-12(10)18-13(17)11-7-14(11,15)16/h8-12H,4-7H2,1-3H3/t9-,10+,11-,12-/m1/s1
MNRSERKNLSPGKJ-WRWGMCAJSA-N
CSID:9406713, http://www.chemspider.com/Chemical-Structure.9406713.html (accessed 16:51, Jul 7, 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) = 5.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 308.01 (Adapted Stein & Brown method) Melting Pt (deg C): 82.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000363 (Modified Grain method) Subcooled liquid VP: 0.00127 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): 0.2287 log Kow used: 5.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.55E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.124E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.58 (KowWin est) Log Kaw used: -2.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3754 Biowin2 (Non-Linear Model) : 0.0755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1329 (months ) Biowin4 (Primary Survey Model) : 3.2990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3325 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0824 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): 0.169 Pa (0.00127 mm Hg) Log Koa (Koawin est ): 7.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E-005 Octanol/air (Koa) model: 2.39E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00064 Mackay model : 0.00142 Octanol/air (Koa) model: 0.00191 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.3778 E-12 cm3/molecule-sec Half-Life = 0.582 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.984 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5405 Log Koc: 3.733 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 = 1.950 (BCF = 89.14) log Kow used: 5.58 (estimated) Volatilization from Water: Henry LC: 9.55E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 12.25 hours Half-Life from Model Lake : 277.2 hours (11.55 days) Removal In Wastewater Treatment: Total removal: 89.27 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.27 percent Total to Air: 0.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.246 14 1000 Water 4.46 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 44.4 1.3e+004 0 Persistence Time: 2.72e+003 hr
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