- Double-bond stereo
- 6 of 6 defined stereocentres
(1S,3R,5Z,7E)-26,27-Cyclo-9,10-secocholesta-5,7,10-triene-1,3-diol
C[C@H](CCCC1CC1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI=1S/C27H42O2/c1-18(6-4-7-20-9-10-20)24-13-14-25-21(8-5-15-27(24,25)3)11-12-22-16-23(28)17-26(29)19(22)2/h11-12,18,20,23-26,28-29H,2,4-10,13-17H2,1,3H3/b21-11+,22-12-/t18-,23-,24-,25+,26+,27-/m1/s1
BFWYIIVSVVDUMP-WSRHVPRVSA-N
CSID:20143879, http://www.chemspider.com/Chemical-Structure.20143879.html (accessed 12:33, Oct 3, 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) = 8.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.70 (Adapted Stein & Brown method) Melting Pt (deg C): 203.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-012 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 6.508e-005 log Kow used: 8.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0058991 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 : 3.70E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.330E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.99 (KowWin est) Log Kaw used: -3.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6913 Biowin2 (Non-Linear Model) : 0.1053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4261 (weeks-months) Biowin4 (Primary Survey Model) : 3.3781 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2790 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6566 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): 1.69E-008 Pa (1.27E-010 mm Hg) Log Koa (Koawin est ): 12.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 177 Octanol/air (Koa) model: 1.58 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.7661 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.352 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 : 9.235E+004 Log Koc: 4.965 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 = 2.078 (BCF = 119.7) log Kow used: 8.99 (estimated) Volatilization from Water: Henry LC: 3.7E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 318 hours (13.25 days) Half-Life from Model Lake : 3636 hours (151.5 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00166 0.107 1000 Water 1.9 900 1000 Soil 28 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
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