Try beta.chemspider
- 6 of 7 defined stereocentres
(17beta)-3-Oxoandrostan-17-yl tridecanoate
O=C4CC3CC[C@@H]2[C@H](CC[C@]1(C)[C@@H](OC(=O)CCCCCCCCCCCC)CC[C@H]12)[C@@]3(C)CC4
InChI=1S/C32H54O3/c1-4-5-6-7-8-9-10-11-12-13-14-30(34)35-29-18-17-27-26-16-15-24-23-25(33)19-21-31(24,2)28(26)20-22-32(27,29)3/h24,26-29H,4-23H2,1-3H3/t24?,26-,27-,28-,29-,31-,32-/m0/s1
CDCXOGGYOHEKMC-AXSBWMTRSA-N
CSID:8316522, http://www.chemspider.com/Chemical-Structure.8316522.html (accessed 17:19, May 10, 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) = 9.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.45 (Adapted Stein & Brown method) Melting Pt (deg C): 223.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.22E-011 (Modified Grain method) Subcooled liquid VP: 6.97E-009 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): 7.067e-006 log Kow used: 9.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0915e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.37E-006 atm-m3/mole Group Method: 1.44E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.731E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.47 (KowWin est) Log Kaw used: -3.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4374 Biowin2 (Non-Linear Model) : 0.1324 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1153 (months ) Biowin4 (Primary Survey Model) : 3.3144 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6452 Biowin6 (MITI Non-Linear Model): 0.2341 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2058 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): 9.29E-007 Pa (6.97E-009 mm Hg) Log Koa (Koawin est ): 12.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.23 Octanol/air (Koa) model: 1.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.3714 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.451 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.103E+007 Log Koc: 7.043 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.251E-002 L/mol-sec Kb Half-Life at pH 8: 356.436 days Kb Half-Life at pH 7: 9.759 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.47 (estimated) Volatilization from Water: Henry LC: 1.44E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8973 hours (373.9 days) Half-Life from Model Lake : 9.807E+004 hours (4086 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0372 4.9 1000 Water 1.34 1.44e+003 1000 Soil 32.2 2.88e+003 1000 Sediment 66.4 1.3e+004 0 Persistence Time: 4.94e+003 hr
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