- Double-bond stereo
- 5 of 5 defined stereocentres
(1R,5E,7E,17beta)-1-Hydroxy-17-[(2R)-6-hydroxy-6-methyl-2-heptanyl]-9,10-secoestra-5,7-dien-4-one
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@@H](CCC3=O)O)C
InChI=1S/C26H42O3/c1-18(7-5-15-25(2,3)29)22-12-13-23-19(8-6-16-26(22,23)4)9-10-20-17-21(27)11-14-24(20)28/h9-10,18,21-23,27,29H,5-8,11-17H2,1-4H3/b19-9+,20-10+/t18-,21-,22-,23+,26-/m1/s1
WGGXZJFAPUZXLC-NGPZEFBZSA-N
CSID:4944185, http://www.chemspider.com/Chemical-Structure.4944185.html (accessed 15:17, Mar 29, 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) = 6.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.09 (Adapted Stein & Brown method) Melting Pt (deg C): 211.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.16E-013 (Modified Grain method) Subcooled liquid VP: 6.91E-011 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): 0.003288 log Kow used: 6.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.078871 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.154E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.97 (KowWin est) Log Kaw used: -7.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3536 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0227 (months ) Biowin4 (Primary Survey Model) : 3.0672 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2352 Biowin6 (MITI Non-Linear Model): 0.0257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4865 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): 9.21E-009 Pa (6.91E-011 mm Hg) Log Koa (Koawin est ): 14.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 326 Octanol/air (Koa) model: 31.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 272.5107 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.260 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min 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 : 3697 Log Koc: 3.568 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 = 4.667 (BCF = 4.648e+004) log Kow used: 6.97 (estimated) Volatilization from Water: Henry LC: 1.8E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.527E+005 hours (2.719E+004 days) Half-Life from Model Lake : 7.12E+006 hours (2.967E+005 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.00115 0.109 1000 Water 1.59 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 67.8 1.3e+004 0 Persistence Time: 4.55e+003 hr
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