Try beta.chemspider
- 9 of 9 defined stereocentres
(4aS,4bS,6aS,7R,7aS,11R,12aR,12bS,14aS)-7-Hydroxy-1,1,4a,12b-tetramethyl-9-oxo-2,3,4,4a,4b,5,6,6a,7,7a,9,11,12,12a,12b,13,14,14a-octadecahydro-1H-phenanthro[1',2':5,6]cyclohepta[1,2-b]furan-11-yl acet ate
O=C(O[C@H]5C\1=C\C(=O)O[C@@H]/1[C@H](O)[C@@H]4[C@H]([C@]3(C)CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]3CC4)C5)C
InChI=1S/C27H40O5/c1-15(28)31-19-14-18-16(23(30)24-17(19)13-22(29)32-24)7-8-21-26(18,4)12-9-20-25(2,3)10-6-11-27(20,21)5/h13,16,18-21,23-24,30H,6-12,14H2,1-5H3/t16-,18+,19+,20-,21-,23+,24-,26-,27-/m0/s1
MXIABMDPQNGKLU-RNACLOPHSA-N
CSID:8609029, http://www.chemspider.com/Chemical-Structure.8609029.html (accessed 10:20, Apr 23, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.09 (Adapted Stein & Brown method) Melting Pt (deg C): 228.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-013 (Modified Grain method) Subcooled liquid VP: 1.8E-011 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): 2.484 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1154 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.803E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -8.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4912 Biowin2 (Non-Linear Model) : 0.6905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0207 (months ) Biowin4 (Primary Survey Model) : 3.3333 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6940 Biowin6 (MITI Non-Linear Model): 0.1086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8455 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): 2.4E-009 Pa (1.8E-011 mm Hg) Log Koa (Koawin est ): 12.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E+003 Octanol/air (Koa) model: 0.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.5450 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.745 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.796E+004 Log Koc: 4.446 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 = 2.295 (BCF = 197.4) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 7.17E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.722E+007 hours (7.174E+005 days) Half-Life from Model Lake : 1.878E+008 hours (7.826E+006 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 0.0452 1.8 1000 Water 13.1 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 3 1.3e+004 0 Persistence Time: 1.73e+003 hr
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