- Double-bond stereo
- 6 of 6 defined stereocentres
Ethyl (3beta,17E)-3-acetoxy-20-cyanopregna-5,17-dien-21-oate
CCOC(=O)/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)/C#N
InChI=1S/C26H35NO4/c1-5-30-24(29)20(15-27)22-9-8-21-19-7-6-17-14-18(31-16(2)28)10-12-25(17,3)23(19)11-13-26(21,22)4/h6,18-19,21,23H,5,7-14H2,1-4H3/b22-20+/t18-,19-,21-,23-,25-,26-/m0/s1
VNWWMZKAASJVJP-QUBJTGISSA-N
CSID:1411449, http://www.chemspider.com/Chemical-Structure.1411449.html (accessed 13:06, 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) = 6.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.33 (Adapted Stein & Brown method) Melting Pt (deg C): 188.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-009 (Modified Grain method) Subcooled liquid VP: 9.11E-008 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): 0.002673 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.611 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.729E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.60 (KowWin est) Log Kaw used: -6.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8324 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0325 (months ) Biowin4 (Primary Survey Model) : 3.3196 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6053 Biowin6 (MITI Non-Linear Model): 0.1272 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6568 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): 1.21E-005 Pa (9.11E-008 mm Hg) Log Koa (Koawin est ): 13.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.247 Octanol/air (Koa) model: 4.09 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.899 Mackay model : 0.952 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.9145 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.079 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 Hrs Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.321E+005 Log Koc: 5.121 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.462E-002 L/mol-sec Kb Half-Life at pH 8: 124.149 days Kb Half-Life at pH 7: 3.399 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.381 (BCF = 2.402e+004) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 5.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.068E+005 hours (8617 days) Half-Life from Model Lake : 2.256E+006 hours (9.402E+004 days) Removal In Wastewater Treatment: Total removal: 93.56 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.78 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 0.0127 1.36 1000 Water 1.81 1.44e+003 1000 Soil 33.4 2.88e+003 1000 Sediment 64.8 1.3e+004 0 Persistence Time: 4.53e+003 hr
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