Try beta.chemspider
- Double-bond stereo
- 8 of 9 defined stereocentres
(3S,6R,7S,8xi,22E)-6,8:7,19-Dicyclo-9,10-secoergosta-5(10),22-dien-3-ol
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCCC23[C@@H]4[C@H]3C5=C(C4)CC[C@@H](C5)O)C
InChI=1S/C28H44O/c1-17(2)18(3)7-8-19(4)23-11-12-25-27(23,5)13-6-14-28(25)24-15-20-9-10-21(29)16-22(20)26(24)28/h7-8,17-19,21,23-26,29H,6,9-16H2,1-5H3/b8-7+/t18-,19+,21-,23+,24-,25+,26+,27+,28?/m0/s1
JXQOOYHTFYSRJG-KNZCUFOYSA-N
CSID:16736050, http://www.chemspider.com/Chemical-Structure.16736050.html (accessed 12:34, Apr 26, 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) = 9.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.16 (Adapted Stein & Brown method) Melting Pt (deg C): 173.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-010 (Modified Grain method) Subcooled liquid VP: 9.75E-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): 3.568e-005 log Kow used: 9.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00010561 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.125E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.91 (KowWin est) Log Kaw used: -2.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3496 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0583 (months ) Biowin4 (Primary Survey Model) : 3.0980 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0694 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6249 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): 1.3E-006 Pa (9.75E-009 mm Hg) Log Koa (Koawin est ): 12.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.31 Octanol/air (Koa) model: 0.479 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0060 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 207.6060 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.642 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.618 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 133.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 140.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.207 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.196 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.72E+006 Log Koc: 6.435 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 = 0.822 (BCF = 6.63) log Kow used: 9.91 (estimated) Volatilization from Water: Henry LC: 0.000102 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 13.46 hours Half-Life from Model Lake : 313.9 hours (13.08 days) Removal In Wastewater Treatment: Total removal: 94.04 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 0.00181 0.178 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.69e+003 hr
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