Try beta.chemspider
- 2 of 3 defined stereocentres
(2S,5S)-5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-yl acetate
CC(C)[C@@]12CC[C@](C1C2)(C)OC(=O)C
InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12-/m0/s1
MYCFGFMJUUNKBN-RAMGSTBQSA-N
CSID:4932918, http://www.chemspider.com/Chemical-Structure.4932918.html (accessed 23:33, Apr 25, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.25 (Adapted Stein & Brown method) Melting Pt (deg C): 28.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.123 (Modified Grain method) Subcooled liquid VP: 0.133 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): 11.86 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.514 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-004 atm-m3/mole Group Method: 6.14E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.679E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -1.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4604 Biowin2 (Non-Linear Model) : 0.7015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4814 (weeks-months) Biowin4 (Primary Survey Model) : 3.4866 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6297 Biowin6 (MITI Non-Linear Model): 0.6595 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4653 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): 17.7 Pa (0.133 mm Hg) Log Koa (Koawin est ): 5.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E-007 Octanol/air (Koa) model: 2.18E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.11E-006 Mackay model : 1.35E-005 Octanol/air (Koa) model: 1.74E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.8134 E-12 cm3/molecule-sec Half-Life = 2.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.666 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.82E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 525.8 Log Koc: 2.721 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.533 (BCF = 341.4) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 6.14E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 14.79 hours Half-Life from Model Lake : 278.8 hours (11.62 days) Removal In Wastewater Treatment: Total removal: 41.37 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.12 percent Total to Air: 1.86 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.61 53.3 1000 Water 13.7 900 1000 Soil 79.5 1.8e+003 1000 Sediment 5.15 8.1e+003 0 Persistence Time: 1.08e+003 hr
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