- Double-bond stereo
- 7 of 7 defined stereocentres
(1S,3R,5Z,7E,24R)-9,10-Secocholesta-5,7,10-triene-1,3,24,25-tetrol
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1
WFZKUWGUJVKMHC-UKBUZQLGSA-N
CSID:4949843, http://www.chemspider.com/Chemical-Structure.4949843.html (accessed 09:22, Dec 11, 2023)
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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.12 (Adapted Stein & Brown method) Melting Pt (deg C): 232.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-015 (Modified Grain method) Subcooled liquid VP: 7.18E-013 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): 0.01265 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.872E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -6.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6499 Biowin2 (Non-Linear Model) : 0.0381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2987 (weeks-months) Biowin4 (Primary Survey Model) : 3.3050 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2554 Biowin6 (MITI Non-Linear Model): 0.0153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0085 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): 9.57E-011 Pa (7.18E-013 mm Hg) Log Koa (Koawin est ): 12.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13E+004 Octanol/air (Koa) model: 0.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 335.2744 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.970 Min Ozone Reaction: OVERALL Ozone Rate Constant = 223.583740 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.381 Min 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 : 1.81E+005 Log Koc: 5.258 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 = 3.971 (BCF = 9349) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 1.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.087E+005 hours (4531 days) Half-Life from Model Lake : 1.186E+006 hours (4.943E+004 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 0.00201 0.106 1000 Water 3.82 900 1000 Soil 34.5 1.8e+003 1000 Sediment 61.6 8.1e+003 0 Persistence Time: 2.52e+003 hr
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