Try beta.chemspider
- 8 of 8 defined stereocentres
(3beta,5beta,6beta)-5,6-Dichloro-2-methylene-17-oxoandrostan-3-yl acetate
CC(=O)O[C@@H]1C[C@]2([C@@H](C[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3[C@]2(CC1=C)C)C)Cl)Cl
InChI=1S/C22H30Cl2O3/c1-12-10-21(4)16-7-8-20(3)15(5-6-19(20)26)14(16)9-18(23)22(21,24)11-17(12)27-13(2)25/h14-18H,1,5-11H2,2-4H3/t14-,15-,16-,17+,18+,20-,21+,22+/m0/s1
FJPIHKZAAPQDLP-RLEXBPSYSA-N
CSID:118767, http://www.chemspider.com/Chemical-Structure.118767.html (accessed 05:34, Jun 1, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.21 (Adapted Stein & Brown method) Melting Pt (deg C): 183.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-008 (Modified Grain method) Subcooled liquid VP: 9.63E-007 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): 0.1722 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.98363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.01E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.697E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -5.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0428 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4206 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7965 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3627 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4446 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): 0.000128 Pa (9.63E-007 mm Hg) Log Koa (Koawin est ): 10.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0234 Octanol/air (Koa) model: 0.00759 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.458 Mackay model : 0.651 Octanol/air (Koa) model: 0.378 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.4341 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.538 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.555 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.337E+004 Log Koc: 4.727 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.057 (BCF = 1140) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 6.01E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.981E+004 hours (825.4 days) Half-Life from Model Lake : 2.163E+005 hours (9011 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.0191 2.71 1000 Water 4.49 4.32e+003 1000 Soil 78.8 8.64e+003 1000 Sediment 16.7 3.89e+004 0 Persistence Time: 5.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight