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- Double-bond stereo
- 3 of 4 defined stereocentres
Methyl (2E)-5-[(1R,2R,8aS)-2-(formyloxy)-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-methyl-2-pentenoate
C/C(=C\C(=O)OC)/CC[C@@H]1[C@]2(CCCC(C2CC[C@@]1(C)OC=O)(C)C)C
InChI=1S/C22H36O4/c1-16(14-19(24)25-6)8-9-18-21(4)12-7-11-20(2,3)17(21)10-13-22(18,5)26-15-23/h14-15,17-18H,7-13H2,1-6H3/b16-14+/t17?,18-,21+,22-/m1/s1
CEHXOVCCJGHXEP-OUCSYWTISA-N
CSID:4645707, http://www.chemspider.com/Chemical-Structure.4645707.html (accessed 06:49, Jun 13, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.43 (Adapted Stein & Brown method) Melting Pt (deg C): 101.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-006 (Modified Grain method) Subcooled liquid VP: 3.45E-005 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): 0.01042 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-005 atm-m3/mole Group Method: 2.74E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.877E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -3.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3706 Biowin2 (Non-Linear Model) : 0.6946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0377 (months ) Biowin4 (Primary Survey Model) : 3.3194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7490 Biowin6 (MITI Non-Linear Model): 0.5048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8430 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): 0.0046 Pa (3.45E-005 mm Hg) Log Koa (Koawin est ): 10.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000652 Octanol/air (Koa) model: 0.00272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.023 Mackay model : 0.0496 Octanol/air (Koa) model: 0.179 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.2850 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.658 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): 0.0363 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.708E+004 Log Koc: 4.433 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.704E+000 L/mol-sec Kb Half-Life at pH 8: 2.166 days Kb Half-Life at pH 7: 21.657 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.427 (BCF = 2.671e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4082 hours (170.1 days) Half-Life from Model Lake : 4.469E+004 hours (1862 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.0222 2.19 1000 Water 1.78 1.44e+003 1000 Soil 31.9 2.88e+003 1000 Sediment 66.3 1.3e+004 0 Persistence Time: 4.46e+003 hr
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