Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(3beta,17E)-Pregna-5,17-diene-3,21-diyl diacetate
CC(=O)OC/C=C/1\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI=1S/C25H36O4/c1-16(26)28-14-11-18-6-8-22-21-7-5-19-15-20(29-17(2)27)9-12-25(19,4)23(21)10-13-24(18,22)3/h5,11,20-23H,6-10,12-15H2,1-4H3/b18-11+/t20-,21-,22-,23-,24+,25-/m0/s1
YARSPKDZIPZAQS-LBPAHBPUSA-N
CSID:10051801, http://www.chemspider.com/Chemical-Structure.10051801.html (accessed 05:54, 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) = 6.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.34 (Adapted Stein & Brown method) Melting Pt (deg C): 152.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-007 (Modified Grain method) Subcooled liquid VP: 2.11E-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): 0.0104 log Kow used: 6.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23684 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.423E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.40 (KowWin est) Log Kaw used: -3.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5373 Biowin2 (Non-Linear Model) : 0.8842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1702 (months ) Biowin4 (Primary Survey Model) : 3.4209 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6142 Biowin6 (MITI Non-Linear Model): 0.1964 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7303 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): 0.000281 Pa (2.11E-006 mm Hg) Log Koa (Koawin est ): 10.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0107 Octanol/air (Koa) model: 0.00306 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.278 Mackay model : 0.46 Octanol/air (Koa) model: 0.197 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.5294 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.643 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.369 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.04E+005 Log Koc: 5.310 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.093E-001 L/mol-sec Kb Half-Life at pH 8: 19.598 days Kb Half-Life at pH 7: 195.984 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.228 (BCF = 1.69e+004) log Kow used: 6.40 (estimated) Volatilization from Water: Henry LC: 4.92E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 240.2 hours (10.01 days) Half-Life from Model Lake : 2788 hours (116.2 days) Removal In Wastewater Treatment: Total removal: 93.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.50 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 0.00851 0.761 1000 Water 2.1 1.44e+003 1000 Soil 33.1 2.88e+003 1000 Sediment 64.8 1.3e+004 0 Persistence Time: 4.23e+003 hr
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