Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(1S,3R,5Z,7E,9xi,20R)-20-[(5-Hydroxy-5-methylhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol
O[C@@H]1CC(\C(=C)[C@@H](O)C1)=C\C=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](OCCCCC(O)(C)C)C)C
InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11-/t20-,23-,24-,25+,26+,28-/m1/s1
MEJNJVYTSDEKIO-RZSWPJQSSA-N
CSID:7826434, http://www.chemspider.com/Chemical-Structure.7826434.html (accessed 14:03, May 25, 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) = 6.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.07 (Adapted Stein & Brown method) Melting Pt (deg C): 228.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-015 (Modified Grain method) Subcooled liquid VP: 1.44E-012 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): 0.002259 log Kow used: 6.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.440E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.84 (KowWin est) Log Kaw used: -6.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1371 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0991 (months ) Biowin4 (Primary Survey Model) : 3.1456 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2035 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1807 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): 1.92E-010 Pa (1.44E-012 mm Hg) Log Koa (Koawin est ): 13.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+004 Octanol/air (Koa) model: 11.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 328.9999 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.408 Min Ozone Reaction: OVERALL Ozone Rate Constant = 223.583740 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.381 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 : 2.001E+004 Log Koc: 4.301 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 = 4.566 (BCF = 3.68e+004) log Kow used: 6.84 (estimated) Volatilization from Water: Henry LC: 3.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.437E+005 hours (1.432E+004 days) Half-Life from Model Lake : 3.75E+006 hours (1.562E+005 days) Removal In Wastewater Treatment: Total removal: 93.76 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.00113 0.106 1000 Water 1.66 1.44e+003 1000 Soil 30.9 2.88e+003 1000 Sediment 67.4 1.3e+004 0 Persistence Time: 4.5e+003 hr
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