Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(3S,5E,7E,10S,22E)-9,10-Secoergosta-5,7,22-triene-3,25-diol
C[C@H]\1CC[C@@H](C/C1=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)(C)O)C)O
InChI=1S/C28H46O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,19-21,24-26,29-30H,7-8,10,14-18H2,1-6H3/b11-9+,22-12+,23-13+/t19-,20+,21-,24-,25+,26-,28+/m0/s1
CJYKTRYRFPHSGB-NSPQWHJASA-N
CSID:4943263, http://www.chemspider.com/Chemical-Structure.4943263.html (accessed 21:07, 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) = 9.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.78 (Adapted Stein & Brown method) Melting Pt (deg C): 192.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-012 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 2.561e-005 log Kow used: 9.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0095864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.501E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.35 (KowWin est) Log Kaw used: -3.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3410 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0185 (months ) Biowin4 (Primary Survey Model) : 3.0720 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0917 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6051 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): 3.01E-008 Pa (2.26E-010 mm Hg) Log Koa (Koawin est ): 12.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 99.6 Octanol/air (Koa) model: 0.982 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 354.7471 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 362.3471 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.709 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.253 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1013.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1020.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.629 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.618 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 : 1.095E+005 Log Koc: 5.039 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 = 1.588 (BCF = 38.73) log Kow used: 9.35 (estimated) Volatilization from Water: Henry LC: 1.37E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 89.1 hours (3.713 days) Half-Life from Model Lake : 1143 hours (47.62 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 0.000269 0.0262 1000 Water 1.39 1.44e+003 1000 Soil 29.6 2.88e+003 1000 Sediment 69 1.3e+004 0 Persistence Time: 4.68e+003 hr
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