Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(3S,6R,7E,22E)-6-Hydroperoxy-9,10-secoergosta-4,7,10,22-tetraen-3-ol
O[C@@H]1/C=C(\C(=C)CC1)[C@H](OO)\C=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C)C(C)C)C)C
InChI=1S/C28H44O3/c1-18(2)19(3)9-10-21(5)25-13-14-26-22(8-7-15-28(25,26)6)16-27(31-30)24-17-23(29)12-11-20(24)4/h9-10,16-19,21,23,25-27,29-30H,4,7-8,11-15H2,1-3,5-6H3/b10-9+,22-16+/t19-,21+,23-,25+,26-,27+,28+/m0/s1
FIEIGNNJOJBZPX-BGDBOJASSA-N
CSID:7826181, http://www.chemspider.com/Chemical-Structure.7826181.html (accessed 18:36, Jun 14, 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) = 9.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.62 (Adapted Stein & Brown method) Melting Pt (deg C): 204.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-012 (Modified Grain method) Subcooled liquid VP: 3.14E-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): 0.0001087 log Kow used: 9.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00017876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.060E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.11 (KowWin est) Log Kaw used: -5.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5183 Biowin2 (Non-Linear Model) : 0.0245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1997 (months ) Biowin4 (Primary Survey Model) : 3.2053 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3224 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5895 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): 4.19E-008 Pa (3.14E-010 mm Hg) Log Koa (Koawin est ): 15.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 71.7 Octanol/air (Koa) model: 254 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 = 368.2610 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 375.8611 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.912 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.489 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 156.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 163.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 10.578 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 10.124 Min (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 : 8.001E+006 Log Koc: 6.903 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 = 1.917 (BCF = 82.68) log Kow used: 9.11 (estimated) Volatilization from Water: Henry LC: 3.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.975E+004 hours (1656 days) Half-Life from Model Lake : 4.338E+005 hours (1.807E+004 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 0.00143 0.141 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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