Try beta.chemspider
- 8 of 8 defined stereocentres
(3alpha,5beta)-3-(1,3-Benzodioxol-5-ylethynyl)-3-hydroxypregnan-20-one
O=C(C)[C@H]1CC[C@@H]6[C@]1(C)CC[C@H]5[C@H]6CC[C@H]4[C@]5(C)CC[C@](O)(C#Cc2ccc3OCOc3c2)C4
InChI=1S/C30H38O4/c1-19(31)23-7-8-24-22-6-5-21-17-30(32,13-10-20-4-9-26-27(16-20)34-18-33-26)15-14-28(21,2)25(22)11-12-29(23,24)3/h4,9,16,21-25,32H,5-8,11-12,14-15,17-18H2,1-3H3/t21-,22+,23-,24+,25+,28+,29-,30-/m1/s1
UTUWQXKLGHFFGR-JRTRSXJXSA-N
CSID:8823113, http://www.chemspider.com/Chemical-Structure.8823113.html (accessed 04:22, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.12 (Adapted Stein & Brown method) Melting Pt (deg C): 232.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.56E-014 (Modified Grain method) Subcooled liquid VP: 9.46E-012 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): 0.4837 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.997E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -9.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7124 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5006 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6782 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0614 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5352 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): 1.26E-009 Pa (9.46E-012 mm Hg) Log Koa (Koawin est ): 13.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E+003 Octanol/air (Koa) model: 10.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 372.6022 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.668 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.188000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.301 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5419 Log Koc: 3.734 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.833 (BCF = 681.1) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 2.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.572E+007 hours (2.322E+006 days) Half-Life from Model Lake : 6.079E+008 hours (2.533E+007 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.00566 0.61 1000 Water 5.47 4.32e+003 1000 Soil 84.2 8.64e+003 1000 Sediment 10.3 3.89e+004 0 Persistence Time: 5.01e+003 hr
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