- Double-bond stereo
- 4 of 4 defined stereocentres
(4aR,5S,6R,8aR)-5-[(3E)-5-Methoxy-3-methyl-5-oxo-3-penten-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid
O=C(O)/C1=C/CC[C@H]2[C@]1(CC[C@@H](C)[C@]2(C)CCC(=C\C(=O)OC)\C)C
InChI=1S/C21H32O4/c1-14(13-18(22)25-5)9-11-20(3)15(2)10-12-21(4)16(19(23)24)7-6-8-17(20)21/h7,13,15,17H,6,8-12H2,1-5H3,(H,23,24)/b14-13+/t15-,17-,20+,21+/m1/s1
CCDSRPQULZAXRF-LIECZFJOSA-N
CSID:9637032, http://www.chemspider.com/Chemical-Structure.9637032.html (accessed 09:42, 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) = 6.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.19 (Adapted Stein & Brown method) Melting Pt (deg C): 173.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-008 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 0.0559 log Kow used: 6.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14385 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.019E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.38 (KowWin est) Log Kaw used: -6.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.786 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4607 Biowin2 (Non-Linear Model) : 0.3399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5096 (weeks-months) Biowin4 (Primary Survey Model) : 3.6526 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5526 Biowin6 (MITI Non-Linear Model): 0.1891 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3678 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): 0.000171 Pa (1.28E-006 mm Hg) Log Koa (Koawin est ): 12.786 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0176 Octanol/air (Koa) model: 1.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.388 Mackay model : 0.584 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.7004 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.673 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5703 Log Koc: 3.756 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec Kb Half-Life at pH 8: 3.326 years Kb Half-Life at pH 7: 33.258 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.750 (BCF = 56.23) log Kow used: 6.38 (estimated) Volatilization from Water: Henry LC: 9.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.139E+005 hours (4744 days) Half-Life from Model Lake : 1.242E+006 hours (5.176E+004 days) Removal In Wastewater Treatment: Total removal: 93.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.47 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 0.0188 1.64 1000 Water 2.73 900 1000 Soil 35.5 1.8e+003 1000 Sediment 61.7 8.1e+003 0 Persistence Time: 3.02e+003 hr
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