- Double-bond stereo
- 5 of 5 defined stereocentres
(3R,6Z)-9,10-Secocholesta-5(10),6,8,24-tetraen-3-ol
CC1=C(C[C@@H](CC1)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCC=C(C)C)C
InChI=1S/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h8,10,12-13,21,24-26,28H,6-7,9,11,14-18H2,1-5H3/b13-12-/t21-,24-,25-,26+,27-/m1/s1
NBMBTEIQSCVAHQ-UMHODALSSA-N
CSID:10143584, http://www.chemspider.com/Chemical-Structure.10143584.html (accessed 10:00, Apr 19, 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) = 10.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.21 (Adapted Stein & Brown method) Melting Pt (deg C): 172.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-010 (Modified Grain method) Subcooled liquid VP: 4.25E-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): 3.159e-005 log Kow used: 10.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00067414 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.008E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.07 (KowWin est) Log Kaw used: -1.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5402 Biowin2 (Non-Linear Model) : 0.0461 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3014 (weeks-months) Biowin4 (Primary Survey Model) : 3.2717 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0529 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8929 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): 5.67E-007 Pa (4.25E-009 mm Hg) Log Koa (Koawin est ): 12.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.29 Octanol/air (Koa) model: 0.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 410.6872 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.752 Min Ozone Reaction: OVERALL Ozone Rate Constant = 272.839966 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 6.048 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.515E+006 Log Koc: 6.180 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 = 0.598 (BCF = 3.961) log Kow used: 10.07 (estimated) Volatilization from Water: Henry LC: 0.000282 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.057 hours Half-Life from Model Lake : 230.1 hours (9.588 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 0.00134 0.0868 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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