Try beta.chemspider
- 7 of 8 defined stereocentres
(1alpha,5beta,10xi,17alpha)-17-Acetoxy-19-norpregn-2-en-20-yn-1-yl 3-cyclopentylpropanoate
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4C3[C@H](C=CC4)OC(=O)CCC5CCCC5)C)C#C
InChI=1S/C30H42O4/c1-4-30(34-20(2)31)19-17-25-23-14-13-22-10-7-11-26(28(22)24(23)16-18-29(25,30)3)33-27(32)15-12-21-8-5-6-9-21/h1,7,11,21-26,28H,5-6,8-10,12-19H2,2-3H3/t22-,23+,24-,25-,26-,28?,29-,30-/m0/s1
UKRBBAYWDWAZQF-RYSPWXMHSA-N
CSID:112930, http://www.chemspider.com/Chemical-Structure.112930.html (accessed 01:46, Apr 26, 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) = 7.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.25 (Adapted Stein & Brown method) Melting Pt (deg C): 185.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-009 (Modified Grain method) Subcooled liquid VP: 7.26E-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): 0.0002296 log Kow used: 7.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0013539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.03E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.092E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.85 (KowWin est) Log Kaw used: -4.433 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5059 Biowin2 (Non-Linear Model) : 0.7493 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0241 (months ) Biowin4 (Primary Survey Model) : 3.3255 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5626 Biowin6 (MITI Non-Linear Model): 0.0688 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7869 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): 9.68E-006 Pa (7.26E-008 mm Hg) Log Koa (Koawin est ): 12.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.31 Octanol/air (Koa) model: 0.471 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.918 Mackay model : 0.961 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.4849 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.277 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.003000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.1E+006 Log Koc: 6.708 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.693E-002 L/mol-sec Kb Half-Life at pH 8: 82.759 days Kb Half-Life at pH 7: 2.266 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.641 (BCF = 4375) log Kow used: 7.85 (estimated) Volatilization from Water: Henry LC: 9.03E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1403 hours (58.45 days) Half-Life from Model Lake : 1.549E+004 hours (645.2 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0087 0.894 1000 Water 1.41 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.3 1.3e+004 0 Persistence Time: 4.71e+003 hr
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