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- 9 of 9 defined stereocentres
(4aR,5aS,6aS,6bS,9S,9aS,11R,11aS,11bR)-9a,11b-Dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)tetradecahydrospiro[cyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,2'-[1,3]dioxolan]-11-yl acetate
CC(=O)O[C@@H]1C[C@]2([C@@H](CC[C@@H]2C3(OCCO3)C)[C@H]4[C@H]1[C@]5(CCC6(C[C@]57[C@H](C4)O7)OCCO6)C)C
InChI=1S/C27H40O7/c1-16(28)33-19-14-23(2)18(5-6-20(23)25(4)29-9-10-30-25)17-13-21-27(34-21)15-26(31-11-12-32-26)8-7-24(27,3)22(17)19/h17-22H,5-15H2,1-4H3/t17-,18-,19+,20-,21-,22+,23-,24+,27-/m0/s1
RIHYEPXTXIUQGL-IMCUMJJXSA-N
CSID:10128391, http://www.chemspider.com/Chemical-Structure.10128391.html (accessed 11:09, May 21, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.63 (Adapted Stein & Brown method) Melting Pt (deg C): 208.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.03E-010 (Modified Grain method) Subcooled liquid VP: 4.46E-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): 0.04108 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2846 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.679E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -11.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.9616 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1822 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5732 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2767 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3512 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): 5.95E-006 Pa (4.46E-008 mm Hg) Log Koa (Koawin est ): 16.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.504 Octanol/air (Koa) model: 1.92E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.1229 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.066 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.01 Log Koc: 1.580 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Total Ka (acid-catalyzed) at 25 deg C : 5.914E-001 L/mol-sec Ka Half-Life at pH 7: 135.654 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.259 (BCF = 1815) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 4.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.966E+010 hours (1.236E+009 days) Half-Life from Model Lake : 3.235E+011 hours (1.348E+010 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 1.69e-006 4.13 1000 Water 2.66 4.32e+003 1000 Soil 79.8 8.64e+003 1000 Sediment 17.5 3.89e+004 0 Persistence Time: 9.86e+003 hr
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