Try beta.chemspider
- Double-bond stereo
- 5 of 7 defined stereocentres
(9alpha,22E,24xi)-9,10-Secoergosta-1,3,5(10),22-tetraene-3,9-diol
Oc1cc(c(cc1)C)CC[C@@H]2[C@H](O)CC[C@@]3([C@H](CC[C@@H]23)C(/C=C/C(C)C(C)C)C)C
InChI=1S/C28H44O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h7-9,11,17-19,21,24-27,29-30H,10,12-16H2,1-6H3/b8-7+/t19?,21?,24-,25+,26-,27+,28+/m0/s1
WPPVLVJCHIZUQE-WLHBZABTSA-N
CSID:8517078, http://www.chemspider.com/Chemical-Structure.8517078.html (accessed 05:45, 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) = 9.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.83 (Adapted Stein & Brown method) Melting Pt (deg C): 203.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-012 (Modified Grain method) Subcooled liquid VP: 3.81E-010 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): 0.0004244 log Kow used: 9.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0035199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.256E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.22 (KowWin est) Log Kaw used: -7.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7510 Biowin2 (Non-Linear Model) : 0.1988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1418 (months ) Biowin4 (Primary Survey Model) : 3.1310 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1716 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4032 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): 5.08E-008 Pa (3.81E-010 mm Hg) Log Koa (Koawin est ): 16.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 59.1 Octanol/air (Koa) model: 8.11E+003 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 = 192.0285 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 199.6285 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.668 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.643 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 4.141E+006 Log Koc: 6.617 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 = 1.775 (BCF = 59.63) log Kow used: 9.22 (estimated) Volatilization from Water: Henry LC: 1.23E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.67E+005 hours (4.029E+004 days) Half-Life from Model Lake : 1.055E+007 hours (4.395E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00795 0.819 1000 Water 1.38 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.73e+003 hr
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