Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(3beta,22E)-Ergosta-5,7,22,24(28)-tetraen-3-ol
C[C@H](/C=C/C(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1
SQFQJKZSFOZDJY-CVGLIYDESA-N
CSID:9265677, http://www.chemspider.com/Chemical-Structure.9265677.html (accessed 23:30, 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) = 8.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.80 (Adapted Stein & Brown method) Melting Pt (deg C): 170.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-010 (Modified Grain method) Subcooled liquid VP: 7.08E-009 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): 0.0002965 log Kow used: 8.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0054273 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.870E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.85 (KowWin est) Log Kaw used: -2.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3505 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0628 (months ) Biowin4 (Primary Survey Model) : 3.1009 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0398 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5526 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): 9.44E-007 Pa (7.08E-009 mm Hg) Log Koa (Koawin est ): 11.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.18 Octanol/air (Koa) model: 0.0361 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.743 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 433.3088 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.773 Min Ozone Reaction: OVERALL Ozone Rate Constant = 240.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 6.863 Min Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.342E+006 Log Koc: 6.370 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 = 2.277 (BCF = 189.1) log Kow used: 8.85 (estimated) Volatilization from Water: Henry LC: 0.000118 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.88 hours Half-Life from Model Lake : 296.2 hours (12.34 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.000981 0.0959 1000 Water 1.4 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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