- Double-bond stereo
- 4 of 4 defined stereocentres
(1R,2R,7S,8aR)-7-Isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl (2Z)-2-methyl-2-butenoate
C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C
InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1
ISTBXSFGFOYLTM-NZEDGPFZSA-N
CSID:4444859, http://www.chemspider.com/Chemical-Structure.4444859.html (accessed 07:30, Oct 3, 2023)
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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.58 (Adapted Stein & Brown method) Melting Pt (deg C): 130.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-006 (Modified Grain method) Subcooled liquid VP: 1.86E-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): 0.143 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23547 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.775E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -4.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5940 Biowin2 (Non-Linear Model) : 0.6031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4055 (weeks-months) Biowin4 (Primary Survey Model) : 3.4445 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4231 Biowin6 (MITI Non-Linear Model): 0.0833 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6518 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): 0.00248 Pa (1.86E-005 mm Hg) Log Koa (Koawin est ): 10.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00121 Octanol/air (Koa) model: 0.00634 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0419 Mackay model : 0.0882 Octanol/air (Koa) model: 0.336 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.2305 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.724 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.731250 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.826 Hrs Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5714 Log Koc: 3.757 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.063E-004 L/mol-sec Kb Half-Life at pH 8: 106.461 years Kb Half-Life at pH 7: 1064.613 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.662 (BCF = 4588) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 4.33E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2407 hours (100.3 days) Half-Life from Model Lake : 2.641E+004 hours (1100 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 0.0218 0.958 1000 Water 6.03 900 1000 Soil 42.2 1.8e+003 1000 Sediment 51.7 8.1e+003 0 Persistence Time: 2.07e+003 hr
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