Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,5S)-5-Bromo-2-[(1R)-1,2-dichloroethyl]-4,4-dimethyl-2-cyclohexen-1-yl acetate
Br[C@H]1C[C@@H](OC(C)=O)\C(=C/C1(C)C)[C@@H](Cl)CCl
InChI=1S/C12H17BrCl2O2/c1-7(16)17-10-4-11(13)12(2,3)5-8(10)9(15)6-14/h5,9-11H,4,6H2,1-3H3/t9-,10+,11-/m0/s1
QUZAIDWFOLHMIO-AXFHLTTASA-N
CSID:9373774, http://www.chemspider.com/Chemical-Structure.9373774.html (accessed 02:15, Jul 2, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.05 (Adapted Stein & Brown method) Melting Pt (deg C): 104.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-005 (Modified Grain method) Subcooled liquid VP: 0.000155 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): 0.3328 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.537E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -3.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3050 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0495 (months ) Biowin4 (Primary Survey Model) : 3.2610 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2496 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5103 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): 0.0207 Pa (0.000155 mm Hg) Log Koa (Koawin est ): 8.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000145 Octanol/air (Koa) model: 4.48E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00522 Mackay model : 0.0115 Octanol/air (Koa) model: 0.00357 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.9821 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.783 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.00835 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2809 Log Koc: 3.449 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec Kb Half-Life at pH 8: 261.386 days Kb Half-Life at pH 7: 7.156 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.182 (BCF = 1521) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 1.47E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 75.77 hours (3.157 days) Half-Life from Model Lake : 982.1 hours (40.92 days) Removal In Wastewater Treatment: Total removal: 78.98 percent Total biodegradation: 0.68 percent Total sludge adsorption: 78.17 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0422 1.82 1000 Water 8.31 1.44e+003 1000 Soil 64 2.88e+003 1000 Sediment 27.7 1.3e+004 0 Persistence Time: 2.16e+003 hr
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