Try beta.chemspider
- 6 of 6 defined stereocentres
(3bR,4S,5aS,9aS,9bR,10S)-3b,6,6,9a-Tetramethyl-1-oxo-1,3,3b,4,5,5a,6,7,8,9,9a,9b,10,11-tetradecahydrophenanthro[1,2-c]furan-4,10-diyl diacetate
O=C(O[C@H]3C[C@@H]4[C@]([C@H]2[C@@H](OC(=O)C)CC/1=C(/COC\1=O)[C@@]23C)(C)CCCC4(C)C)C
InChI=1S/C24H34O6/c1-13(25)29-17-10-15-16(12-28-21(15)27)24(6)19(30-14(2)26)11-18-22(3,4)8-7-9-23(18,5)20(17)24/h17-20H,7-12H2,1-6H3/t17-,18-,19-,20+,23-,24+/m0/s1
ORQYKJCALNJXJR-VPOPLMJOSA-N
CSID:8939804, http://www.chemspider.com/Chemical-Structure.8939804.html (accessed 03:24, Jul 4, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.61 (Adapted Stein & Brown method) Melting Pt (deg C): 183.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-009 (Modified Grain method) Subcooled liquid VP: 1.6E-007 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): 0.6112 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.181E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -6.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.107 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5190 Biowin2 (Non-Linear Model) : 0.9842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0585 (months ) Biowin4 (Primary Survey Model) : 3.4705 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8717 Biowin6 (MITI Non-Linear Model): 0.4991 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6908 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): 2.13E-005 Pa (1.6E-007 mm Hg) Log Koa (Koawin est ): 11.107 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.141 Octanol/air (Koa) model: 0.0314 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.836 Mackay model : 0.918 Octanol/air (Koa) model: 0.715 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.6231 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.017 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): 0.877 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.517E+005 Log Koc: 5.401 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 = 2.532 (BCF = 340.4) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 3.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.953E+005 hours (1.647E+004 days) Half-Life from Model Lake : 4.313E+006 hours (1.797E+005 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.0329 1.94 1000 Water 11.2 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 5.43 1.3e+004 0 Persistence Time: 2.04e+003 hr
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