- 8 of 8 defined stereocentres
(1alpha,3beta)-Cholesta-5,7-diene-1,3-diol
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-25(29)27(19,5)24(21)13-14-26(22,23)4/h9-10,17-18,20,22-25,28-29H,6-8,11-16H2,1-5H3/t18-,20-,22-,23+,24+,25+,26-,27+/m1/s1
PJEIBQWLLDBCCO-FDUUVPPLSA-N
CSID:168208, http://www.chemspider.com/Chemical-Structure.168208.html (accessed 03:46, Apr 20, 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) = 7.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.99 (Adapted Stein & Brown method) Melting Pt (deg C): 195.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.86E-012 (Modified Grain method) Subcooled liquid VP: 4.28E-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): 0.001145 log Kow used: 7.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12774 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.17E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.158E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.52 (KowWin est) Log Kaw used: -3.675 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5064 Biowin2 (Non-Linear Model) : 0.0200 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2095 (months ) Biowin4 (Primary Survey Model) : 3.2217 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2196 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8883 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): 5.71E-008 Pa (4.28E-010 mm Hg) Log Koa (Koawin est ): 11.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.6 Octanol/air (Koa) model: 0.0385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.755 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 305.5425 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.205 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 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 : 7.173E+004 Log Koc: 4.856 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 = 4.096 (BCF = 1.246e+004) log Kow used: 7.52 (estimated) Volatilization from Water: Henry LC: 5.17E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 228.7 hours (9.53 days) Half-Life from Model Lake : 2663 hours (111 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00111 0.108 1000 Water 1.45 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.64e+003 hr
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