Try beta.chemspider
- 7 of 7 defined stereocentres
(7alpha,17alpha)-10-Hydroperoxy-7-methyl-3-oxo-19-norpregn-4-en-20-yn-17-yl heptanoate
CCCCCCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34OO)C)C)C#C
InChI=1S/C28H40O5/c1-5-7-8-9-10-24(30)32-27(6-2)15-13-22-25-19(3)17-20-18-21(29)11-16-28(20,33-31)23(25)12-14-26(22,27)4/h2,18-19,22-23,25,31H,5,7-17H2,1,3-4H3/t19-,22+,23+,25+,26+,27+,28-/m1/s1
MDIACHVOJQLAOR-ZYDGDJLBSA-N
CSID:56724, http://www.chemspider.com/Chemical-Structure.56724.html (accessed 21:26, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.57 (Adapted Stein & Brown method) Melting Pt (deg C): 223.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-011 (Modified Grain method) Subcooled liquid VP: 6.92E-009 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): 0.02353 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011375 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Peroxy Acids Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.320E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -9.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.677 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2678 Biowin2 (Non-Linear Model) : 0.0401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9698 (months ) Biowin4 (Primary Survey Model) : 3.2044 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4604 Biowin6 (MITI Non-Linear Model): 0.0569 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5690 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): 9.23E-007 Pa (6.92E-009 mm Hg) Log Koa (Koawin est ): 14.677 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25 Octanol/air (Koa) model: 117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.0472 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.078 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.813E+006 Log Koc: 6.449 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.951E-002 L/mol-sec Kb Half-Life at pH 8: 162.025 days Kb Half-Life at pH 7: 4.436 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.592 (BCF = 3904) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 1.91E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.55E+007 hours (2.729E+006 days) Half-Life from Model Lake : 7.146E+008 hours (2.977E+007 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.00794 1.98 1000 Water 4.09 1.44e+003 1000 Soil 55.9 2.88e+003 1000 Sediment 40 1.3e+004 0 Persistence Time: 3.95e+003 hr
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