- 5 of 8 defined stereocentres
(1aS,4aR,4bS,9aS,9bR,11aR)-6a-Ethyl-7-ethynyl-7-hydroxytetradecahydrocyclopenta[7,8]phenanthro[1,10a-b]oxiren-2(1aH)-one
CCC12CC[C@H]3[C@H]([C@@H]1CCC2(C#C)O)CC[C@@]45[C@@H]3CCC(=O)[C@H]4O5
InChI=1S/C21H28O3/c1-3-19-10-7-14-13(15(19)9-11-20(19,23)4-2)8-12-21-16(14)5-6-17(22)18(21)24-21/h2,13-16,18,23H,3,5-12H2,1H3/t13-,14+,15+,16-,18?,19?,20?,21-/m1/s1
QAADEDKZKKRMIM-YIRCTXFUSA-N
CSID:149504, http://www.chemspider.com/Chemical-Structure.149504.html (accessed 16:01, Mar 28, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.45 (Adapted Stein & Brown method) Melting Pt (deg C): 173.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-009 (Modified Grain method) Subcooled liquid VP: 6.07E-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): 41.32 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 660.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.830E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -9.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3011 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8058 (months ) Biowin4 (Primary Survey Model) : 2.8816 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3269 Biowin6 (MITI Non-Linear Model): 0.0342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6322 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): 8.09E-006 Pa (6.07E-008 mm Hg) Log Koa (Koawin est ): 12.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.371 Octanol/air (Koa) model: 0.991 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.967 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.1809 E-12 cm3/molecule-sec Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.779 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 516.5 Log Koc: 2.713 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.544E-005 L/mol-sec Ka Half-Life at pH 7: 1.422E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.838 (BCF = 68.9) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 1.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.769E+007 hours (3.654E+006 days) Half-Life from Model Lake : 9.567E+008 hours (3.986E+007 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.00108 5.56 1000 Water 9.67 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.504 1.3e+004 0 Persistence Time: 2.77e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight