Try beta.chemspider
- 6 of 6 defined stereocentres
(17alpha)-19-Norpregna-3,5-dien-20-yne-3,17-diyl diacetate
CC(=O)OC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]4([C@H]3CC[C@]4(C#C)OC(=O)C)C
InChI=1S/C24H30O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,6,14,19-22H,7-13H2,2-4H3/t19-,20+,21+,22-,23-,24-/m0/s1
YEYKVQBNDAWJJW-ZUYVPRDGSA-N
CSID:118557, http://www.chemspider.com/Chemical-Structure.118557.html (accessed 08:01, May 13, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.78 (Adapted Stein & Brown method) Melting Pt (deg C): 155.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-007 (Modified Grain method) Subcooled liquid VP: 3.43E-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): 0.1611 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.936E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -3.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5459 Biowin2 (Non-Linear Model) : 0.9080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2101 (months ) Biowin4 (Primary Survey Model) : 3.4469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5984 Biowin6 (MITI Non-Linear Model): 0.1717 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5567 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): 0.000457 Pa (3.43E-006 mm Hg) Log Koa (Koawin est ): 9.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00656 Octanol/air (Koa) model: 0.00033 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.192 Mackay model : 0.344 Octanol/air (Koa) model: 0.0257 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.0627 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.734 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.449249 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.418 Min Fraction sorbed to airborne particulates (phi): 0.268 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.186E+005 Log Koc: 5.074 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.522E-001 L/mol-sec Kb Half-Life at pH 8: 31.805 days Kb Half-Life at pH 7: 318.050 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.255 (BCF = 1801) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 2.51E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 458.2 hours (19.09 days) Half-Life from Model Lake : 5162 hours (215.1 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.96 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00226 0.109 1000 Water 7.92 1.44e+003 1000 Soil 59.4 2.88e+003 1000 Sediment 32.7 1.3e+004 0 Persistence Time: 2.33e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight