Try beta.chemspider
- 7 of 7 defined stereocentres
(5S,8S,9R,10S,13S,14R,17R)-10,13-Dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17-yl acetate
CC(=O)O[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CCC5(C4)OCCO5)C)C
InChI=1S/C23H36O4/c1-15(24)27-20-7-6-18-17-5-4-16-14-23(25-12-13-26-23)11-10-21(16,2)19(17)8-9-22(18,20)3/h16-20H,4-14H2,1-3H3/t16-,17+,18+,19+,20+,21-,22-/m0/s1
GSSIBIORSPCRIO-HKHBUPFLSA-N
CSID:10042326, http://www.chemspider.com/Chemical-Structure.10042326.html (accessed 05:38, Jun 18, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.67 (Adapted Stein & Brown method) Melting Pt (deg C): 161.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-007 (Modified Grain method) Subcooled liquid VP: 4.08E-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): 0.01929 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.161E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.26 (KowWin est) Log Kaw used: -4.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5040 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8536 (months ) Biowin4 (Primary Survey Model) : 3.0536 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4219 Biowin6 (MITI Non-Linear Model): 0.0520 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8709 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): 0.000544 Pa (4.08E-006 mm Hg) Log Koa (Koawin est ): 11.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00551 Octanol/air (Koa) model: 0.0332 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.166 Mackay model : 0.306 Octanol/air (Koa) model: 0.726 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.4086 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.027 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.236 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4222 Log Koc: 3.626 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.119 (BCF = 1.317e+004) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 3.29E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3455 hours (144 days) Half-Life from Model Lake : 3.786E+004 hours (1577 days) Removal In Wastewater Treatment: Total removal: 92.99 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 0.0575 6.05 1000 Water 2.3 1.44e+003 1000 Soil 35.4 2.88e+003 1000 Sediment 62.2 1.3e+004 0 Persistence Time: 4.23e+003 hr
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