- Double-bond stereo
- 5 of 5 defined stereocentres
(3S,6E,22E)-9,10-Secoergosta-5(10),6,8(14),22-tetraen-3-ol
CC1=C(C[C@H](CC1)O)/C=C/C2=C3CC[C@@H]([C@]3(CCC2)C)[C@H](C)/C=C/[C@H](C)C(C)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/h9-10,12-13,19-20,22,25-26,29H,7-8,11,14-18H2,1-6H3/b10-9+,13-12+/t20-,22+,25-,26+,28+/m0/s1
WHIQZYTVWTZJNO-GMPZOFGBSA-N
CSID:7826171, http://www.chemspider.com/Chemical-Structure.7826171.html (accessed 07:06, Apr 18, 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) = 10.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.36 (Adapted Stein & Brown method) Melting Pt (deg C): 176.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-011 (Modified Grain method) Subcooled liquid VP: 3.42E-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): 1.139e-005 log Kow used: 10.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00054676 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.133E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.49 (KowWin est) Log Kaw used: -1.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.306 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) : -0.1813 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5157 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): 4.56E-007 Pa (3.42E-009 mm Hg) Log Koa (Koawin est ): 12.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.58 Octanol/air (Koa) model: 0.497 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 401.0793 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 408.6793 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 19.201 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 18.844 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 242.839996 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 249.839996 E-17 cm3/molecule-sec [Trans-] Half-Life = 6.796 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.605 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (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: 10.49 (estimated) Volatilization from Water: Henry LC: 0.000374 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.15 hours Half-Life from Model Lake : 223.2 hours (9.299 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 0.00149 0.0962 1000 Water 1.9 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.1e+003 hr
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