You have reached the page for a ChemSpider record that has been deprecated.
This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.
- Double-bond stereo
(5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol
CC(C)C(C)/C=C/C(C)C1CCC\2C1(CCC/C2=C\C=C/3\CC(CCC3=C)O)C
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-
MECHNRXZTMCUDQ-AAGLSAJLSA-N
Date of deprecation: 13:47, Mar 7, 2024 Reason for deprecation: Deprecate record: 6 undefined stereocentres
If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.
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) = 10.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.57 (Adapted Stein & Brown method) Melting Pt (deg C): 176.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-010 (Modified Grain method) MP (exp database): 116.5 deg C Subcooled liquid VP: 5.09E-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): 1.259e-005 log Kow used: 10.44 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 50 mg/L ( deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00026078 mg/L Wat Sol (Exper. database match) = 50.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.628E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.44 (KowWin est) Log Kaw used: -1.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5335 Biowin2 (Non-Linear Model) : 0.0381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2704 (weeks-months) Biowin4 (Primary Survey Model) : 3.2515 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1569 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5437 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): 6.79E-007 Pa (5.09E-009 mm Hg) Log Koa (Koawin est ): 12.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.42 Octanol/air (Koa) model: 0.617 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.8558 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 331.4557 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 23.779 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.234 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 54.616249 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 61.616249 E-17 cm3/molecule-sec [Trans-] Half-Life = 30.215 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 26.783 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.505E+006 Log Koc: 6.399 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 = 0.500 (BCF = 3.162) log Kow used: 10.44 (estimated) Volatilization from Water: Henry LC: 0.000268 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.383 hours Half-Life from Model Lake : 236.6 hours (9.86 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 0.00468 0.308 1000 Water 1.9 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.11e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight