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- 6 of 6 defined stereocentres
(17beta)-17-(1-Cyclopenten-1-yloxy)androsta-1,4-dien-3-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC4=CCCC4)CCC5=CC(=O)C=C[C@]35C
InChI=1S/C24H32O2/c1-23-13-11-17(25)15-16(23)7-8-19-20-9-10-22(26-18-5-3-4-6-18)24(20,2)14-12-21(19)23/h5,11,13,15,19-22H,3-4,6-10,12,14H2,1-2H3/t19-,20-,21-,22-,23-,24-/m0/s1
IUVKMZGDUIUOCP-BTNSXGMBSA-N
CSID:8536132, http://www.chemspider.com/Chemical-Structure.8536132.html (accessed 10:03, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.90 (Adapted Stein & Brown method) Melting Pt (deg C): 172.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-007 (Modified Grain method) Subcooled liquid VP: 3.97E-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): 0.1335 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.100E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -3.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1287 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9648 (months ) Biowin4 (Primary Survey Model) : 3.0003 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1707 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8571 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): 0.000529 Pa (3.97E-006 mm Hg) Log Koa (Koawin est ): 9.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00567 Octanol/air (Koa) model: 0.000334 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.17 Mackay model : 0.312 Octanol/air (Koa) model: 0.026 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.5600 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.692 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 38.281250 E-17 cm3/molecule-sec Half-Life = 0.030 Days (at 7E11 mol/cm3) Half-Life = 43.108 Min Fraction sorbed to airborne particulates (phi): 0.241 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.76E+004 Log Koc: 4.760 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 = 3.494 (BCF = 3119) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 5.06E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 219.2 hours (9.132 days) Half-Life from Model Lake : 2548 hours (106.2 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.86 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00823 0.473 1000 Water 5.71 1.44e+003 1000 Soil 49.8 2.88e+003 1000 Sediment 44.4 1.3e+004 0 Persistence Time: 2.79e+003 hr
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