- 8 of 8 defined stereocentres
(3S,8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-17-[(2S)-1-oxo-2-propanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
O=C[C@@H](C)[C@H]2CC[C@H]1[C@H]3[C@H](CC[C@@]12C)[C@@]4(C(=C/C3)\C[C@@H](OC(=O)C)CC4)C
InChI=1S/C24H36O3/c1-15(14-25)20-7-8-21-19-6-5-17-13-18(27-16(2)26)9-11-23(17,3)22(19)10-12-24(20,21)4/h5,14-15,18-22H,6-13H2,1-4H3/t15-,18+,19+,20-,21+,22+,23+,24-/m1/s1
PMIMJUQRBDTHBT-BSVQJXIHSA-N
CSID:9524229, http://www.chemspider.com/Chemical-Structure.9524229.html (accessed 09:28, Mar 28, 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) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.83 (Adapted Stein & Brown method) Melting Pt (deg C): 157.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-007 (Modified Grain method) Subcooled liquid VP: 2.58E-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): 0.04364 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2097 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.281E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -4.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6611 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1142 (months ) Biowin4 (Primary Survey Model) : 3.4290 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6714 Biowin6 (MITI Non-Linear Model): 0.2708 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8585 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): 0.000344 Pa (2.58E-006 mm Hg) Log Koa (Koawin est ): 9.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00872 Octanol/air (Koa) model: 0.00243 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.24 Mackay model : 0.411 Octanol/air (Koa) model: 0.163 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.6677 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.906 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): 0.325 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.242E+004 Log Koc: 4.916 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.822 (BCF = 6635) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 1.83E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 619.5 hours (25.81 days) Half-Life from Model Lake : 6920 hours (288.3 days) Removal In Wastewater Treatment: Total removal: 91.51 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.74 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 0.016 1.22 1000 Water 3.49 1.44e+003 1000 Soil 39.5 2.88e+003 1000 Sediment 57 1.3e+004 0 Persistence Time: 3.55e+003 hr
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