Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(3beta,20E)-20-(Acetoxyimino)pregna-5,16-dien-3-yl acetate
C/C(=N\OC(=O)C)/C1=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/C25H35NO4/c1-15(26-30-17(3)28)21-8-9-22-20-7-6-18-14-19(29-16(2)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h6,8,19-20,22-23H,7,9-14H2,1-5H3/b26-15+/t19-,20-,22-,23-,24-,25+/m0/s1
IYRSSYWRXNNHCW-MAUFGBBVSA-N
CSID:17468202, http://www.chemspider.com/Chemical-Structure.17468202.html (accessed 23:11, 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) = 6.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.94 (Adapted Stein & Brown method) Melting Pt (deg C): 149.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-008 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 0.01354 log Kow used: 6.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.057536 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.283E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.17 (KowWin est) Log Kaw used: -3.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3570 Biowin2 (Non-Linear Model) : 0.0970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0012 (months ) Biowin4 (Primary Survey Model) : 3.1731 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1631 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8877 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): 0.000137 Pa (1.03E-006 mm Hg) Log Koa (Koawin est ): 9.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0218 Octanol/air (Koa) model: 0.0011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.441 Mackay model : 0.636 Octanol/air (Koa) model: 0.0808 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.2979 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.651 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.335E+005 Log Koc: 5.637 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.206E-001 L/mol-sec Kb Half-Life at pH 8: 11.132 days Kb Half-Life at pH 7: 111.320 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.052 (BCF = 1.127e+004) log Kow used: 6.17 (estimated) Volatilization from Water: Henry LC: 8.08E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 149.4 hours (6.226 days) Half-Life from Model Lake : 1801 hours (75.03 days) Removal In Wastewater Treatment: Total removal: 92.76 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.98 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.011 0.927 1000 Water 2.53 1.44e+003 1000 Soil 35.4 2.88e+003 1000 Sediment 62 1.3e+004 0 Persistence Time: 3.98e+003 hr
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