Try beta.chemspider
- 6 of 6 defined stereocentres
(1S,3R,4S,4aS,8aS)-4-[(3R)-3-Acetoxy-3-methyl-4-penten-1-yl]-3,4a,8,8-tetramethyldecahydronaphthalene-1,3-diyl diacetate
CC(=O)O[C@H]1C[C@@]([C@H]([C@@]2([C@@H]1C(CCC2)(C)C)C)CC[C@](C)(C=C)OC(=O)C)(C)OC(=O)C
InChI=1S/C26H42O6/c1-10-24(7,31-18(3)28)15-12-21-25(8)14-11-13-23(5,6)22(25)20(30-17(2)27)16-26(21,9)32-19(4)29/h10,20-22H,1,11-16H2,2-9H3/t20-,21-,22-,24-,25+,26+/m0/s1
MVDHXJJRAHSUOY-SQCBEVASSA-N
CSID:10119116, http://www.chemspider.com/Chemical-Structure.10119116.html (accessed 10:26, May 19, 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) = 7.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.71 (Adapted Stein & Brown method) Melting Pt (deg C): 152.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.77E-008 (Modified Grain method) Subcooled liquid VP: 1.56E-006 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): 0.001341 log Kow used: 7.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0083999 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.435E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.07 (KowWin est) Log Kaw used: -5.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3198 Biowin2 (Non-Linear Model) : 0.8761 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7755 (months ) Biowin4 (Primary Survey Model) : 3.2707 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9101 Biowin6 (MITI Non-Linear Model): 0.5272 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1522 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): 0.000208 Pa (1.56E-006 mm Hg) Log Koa (Koawin est ): 12.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0144 Octanol/air (Koa) model: 2.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.343 Mackay model : 0.536 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.6574 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.693 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.753E+005 Log Koc: 5.760 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.064E-001 L/mol-sec Kb Half-Life at pH 8: 75.413 days Kb Half-Life at pH 7: 2.065 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.707 (BCF = 5.098e+004) log Kow used: 7.07 (estimated) Volatilization from Water: Henry LC: 3.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.971E+004 hours (1655 days) Half-Life from Model Lake : 4.334E+005 hours (1.806E+004 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0324 5.21 1000 Water 1.45 1.44e+003 1000 Soil 34.9 2.88e+003 1000 Sediment 63.6 1.3e+004 0 Persistence Time: 5.04e+003 hr
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