- 1 of 2 defined stereocentres
Methyl [(8aS)-2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]acetate
CC1=C([C@]2(CCCC(C2CC1=O)(C)C)C)CC(=O)OC
InChI=1S/C17H26O3/c1-11-12(9-15(19)20-5)17(4)8-6-7-16(2,3)14(17)10-13(11)18/h14H,6-10H2,1-5H3/t14?,17-/m1/s1
YTAQULCZDXWXPY-FBMWCMRBSA-N
CSID:4448689, http://www.chemspider.com/Chemical-Structure.4448689.html (accessed 10:07, Apr 18, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.64 (Adapted Stein & Brown method) Melting Pt (deg C): 120.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-005 (Modified Grain method) Subcooled liquid VP: 0.000127 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): 2.249 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.329E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -4.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4282 Biowin2 (Non-Linear Model) : 0.3177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2774 (weeks-months) Biowin4 (Primary Survey Model) : 3.3459 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6234 Biowin6 (MITI Non-Linear Model): 0.4774 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8649 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): 0.0169 Pa (0.000127 mm Hg) Log Koa (Koawin est ): 9.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000177 Octanol/air (Koa) model: 0.000443 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00636 Mackay model : 0.014 Octanol/air (Koa) model: 0.0342 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.6923 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.100 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): 0.0102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 931.9 Log Koc: 2.969 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.083E-001 L/mol-sec Kb Half-Life at pH 8: 38.520 days Kb Half-Life at pH 7: 1.055 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.782 (BCF = 605.5) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 4.49E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2177 hours (90.72 days) Half-Life from Model Lake : 2.389E+004 hours (995.5 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.054 1.38 1000 Water 15.1 900 1000 Soil 73 1.8e+003 1000 Sediment 11.8 8.1e+003 0 Persistence Time: 1.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight