Try beta.chemspider
- Double-bond stereo
- 10 of 10 defined stereocentres
(3beta,5alpha,6beta,22E)-Ergosta-7,22-diene-3,5,6,9-tetrol
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C
InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1
NYMHFYDQBMRBMB-IUMXJWHTSA-N
CSID:552843, http://www.chemspider.com/Chemical-Structure.552843.html (accessed 05:25, Apr 24, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.61 (Adapted Stein & Brown method) Melting Pt (deg C): 228.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.78E-015 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 0.1234 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 144.64 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 : 9.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.658E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -6.409 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1166 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6835 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8484 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0329 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1132 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): 1.99E-010 Pa (1.49E-012 mm Hg) Log Koa (Koawin est ): 11.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+004 Octanol/air (Koa) model: 0.0397 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.761 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.0646 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 214.6646 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.620 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.598 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 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 : 2.842E+005 Log Koc: 5.454 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 = 2.999 (BCF = 998.8) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 9.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.297E+005 hours (5405 days) Half-Life from Model Lake : 1.415E+006 hours (5.897E+004 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.00565 0.646 1000 Water 4.96 4.32e+003 1000 Soil 79.7 8.64e+003 1000 Sediment 15.3 3.89e+004 0 Persistence Time: 5.31e+003 hr
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