Try beta.chemspider
- 3 of 7 defined stereocentres
(8xi,9xi,14xi,17beta)-17-(Benzyloxy)androst-2-ene
C[C@]12CCC3C(C1CC[C@@H]2OCc4ccccc4)CCC5[C@@]3(CC=CC5)C
InChI=1S/C26H36O/c1-25-16-7-6-10-20(25)11-12-21-22-13-14-24(26(22,2)17-15-23(21)25)27-18-19-8-4-3-5-9-19/h3-9,20-24H,10-18H2,1-2H3/t20?,21?,22?,23?,24-,25-,26-/m0/s1
ZSXQKJCUWHUJJR-VSVVKSGFSA-N
CSID:2035125, http://www.chemspider.com/Chemical-Structure.2035125.html (accessed 18:42, May 4, 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) = 7.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.03 (Adapted Stein & Brown method) Melting Pt (deg C): 162.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.9E-008 (Modified Grain method) Subcooled liquid VP: 2.28E-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): 0.002903 log Kow used: 7.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-004 atm-m3/mole Group Method: 7.05E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.471E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.31 (KowWin est) Log Kaw used: -1.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0131 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9826 (months ) Biowin4 (Primary Survey Model) : 3.0100 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0171 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4250 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): 0.000304 Pa (2.28E-006 mm Hg) Log Koa (Koawin est ): 9.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00987 Octanol/air (Koa) model: 0.000324 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.263 Mackay model : 0.441 Octanol/air (Koa) model: 0.0252 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.6346 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.263 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 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): 0.352 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.14E+006 Log Koc: 6.330 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 = 4.388 (BCF = 2.446e+004) log Kow used: 7.31 (estimated) Volatilization from Water: Henry LC: 7.05E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1588 hours (66.15 days) Half-Life from Model Lake : 1.748E+004 hours (728.3 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.00898 0.89 1000 Water 1.48 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight