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- 7 of 7 defined stereocentres
(3beta,17beta)-17-Methylandrost-5-ene-3,17-diyl dipropanoate
CCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@]4(C)OC(=O)CC)C)C
InChI=1S/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3/t18-,19+,20-,21-,24-,25-,26-/m0/s1
YUKFLTKJFMBYJM-QNSWYLPSSA-N
CSID:96675, http://www.chemspider.com/Chemical-Structure.96675.html (accessed 07:36, Apr 25, 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) = 6.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.90 (Adapted Stein & Brown method) Melting Pt (deg C): 153.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-007 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 0.002867 log Kow used: 6.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048424 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.29E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.931E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.94 (KowWin est) Log Kaw used: -3.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3458 Biowin2 (Non-Linear Model) : 0.5206 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9226 (months ) Biowin4 (Primary Survey Model) : 3.2443 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6777 Biowin6 (MITI Non-Linear Model): 0.2587 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0446 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): 0.000273 Pa (2.05E-006 mm Hg) Log Koa (Koawin est ): 10.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.011 Octanol/air (Koa) model: 0.00832 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.284 Mackay model : 0.468 Octanol/air (Koa) model: 0.4 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.3007 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.143 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): 0.376 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.445E+005 Log Koc: 5.537 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.335E-001 L/mol-sec Kb Half-Life at pH 8: 60.096 days Kb Half-Life at pH 7: 1.645 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.643 (BCF = 4.392e+004) log Kow used: 6.94 (estimated) Volatilization from Water: Henry LC: 6.29E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 192.1 hours (8.003 days) Half-Life from Model Lake : 2266 hours (94.44 days) Removal In Wastewater Treatment: Total removal: 93.82 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.04 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 0.0144 1.42 1000 Water 1.6 1.44e+003 1000 Soil 30.9 2.88e+003 1000 Sediment 67.5 1.3e+004 0 Persistence Time: 4.56e+003 hr
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