Try beta.chemspider
- 7 of 8 defined stereocentres
(1R,5aS,5bR,7aS,11aS,11bR,13aS)-5b,8,8,11a,13a-Pentamethyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-1-yl acetate
O=C\5O[C@@H](OC(=O)C)C4C/5=C/C[C@H]3[C@]1([C@@H]([C@@]2([C@@H](CC1)C(C)(C)CCC2)C)CC[C@@]34C)C
InChI=1S/C27H40O4/c1-16(28)30-23-21-17(22(29)31-23)8-9-19-26(5)14-10-18-24(2,3)12-7-13-25(18,4)20(26)11-15-27(19,21)6/h8,18-21,23H,7,9-15H2,1-6H3/t18-,19-,20+,21?,23+,25-,26-,27-/m0/s1
FWKSHXYKUMEBJI-GAOOQSJXSA-N
CSID:9399176, http://www.chemspider.com/Chemical-Structure.9399176.html (accessed 06:29, Jun 1, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.56 (Adapted Stein & Brown method) Melting Pt (deg C): 207.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-010 (Modified Grain method) Subcooled liquid VP: 5.04E-008 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): 0.004778 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.073561 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.870E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -4.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1561 Biowin2 (Non-Linear Model) : 0.1405 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6839 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0735 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6236 Biowin6 (MITI Non-Linear Model): 0.1224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4709 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): 6.72E-006 Pa (5.04E-008 mm Hg) Log Koa (Koawin est ): 10.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.446 Octanol/air (Koa) model: 0.0119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.942 Mackay model : 0.973 Octanol/air (Koa) model: 0.488 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.9519 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.177 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): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.784E+005 Log Koc: 5.680 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.375 (BCF = 2.37e+004) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 1.96E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 620.5 hours (25.86 days) Half-Life from Model Lake : 6943 hours (289.3 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 0.00841 2.01 1000 Water 0.973 4.32e+003 1000 Soil 42.9 8.64e+003 1000 Sediment 56.1 3.89e+004 0 Persistence Time: 1.03e+004 hr
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