Try beta.chemspider
- 9 of 9 defined stereocentres
(3beta,5alpha,15alpha)-14-(Hydroxymethyl)cholest-7-ene-3,15-diol
C[C@H](CCCC(C)C)[C@H]1C[C@@H]([C@@]2([C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)CO)O
InChI=1S/C28H48O3/c1-18(2)7-6-8-19(3)24-16-25(31)28(17-29)23-10-9-20-15-21(30)11-13-26(20,4)22(23)12-14-27(24,28)5/h10,18-22,24-25,29-31H,6-9,11-17H2,1-5H3/t19-,20+,21+,22+,24-,25+,26+,27-,28-/m1/s1
BLMNGVQLHSBJCS-AZMKQHBSSA-N
CSID:19993929, http://www.chemspider.com/Chemical-Structure.19993929.html (accessed 18:39, Apr 23, 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) = 6.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.04 (Adapted Stein & Brown method) Melting Pt (deg C): 221.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-014 (Modified Grain method) Subcooled liquid VP: 4.9E-012 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): 0.004464 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0592 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.012E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.60 (KowWin est) Log Kaw used: -4.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4660 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0865 (months ) Biowin4 (Primary Survey Model) : 3.1515 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4160 Biowin6 (MITI Non-Linear Model): 0.0430 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1103 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): 6.53E-010 Pa (4.9E-012 mm Hg) Log Koa (Koawin est ): 11.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.59E+003 Octanol/air (Koa) model: 0.0805 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.866 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.5587 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.940 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 2.219E+005 Log Koc: 5.346 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 = 4.378 (BCF = 2.39e+004) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 2.97E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4103 hours (170.9 days) Half-Life from Model Lake : 4.493E+004 hours (1872 days) Removal In Wastewater Treatment: Total removal: 93.56 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.78 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 0.0126 1.25 1000 Water 1.83 1.44e+003 1000 Soil 32.5 2.88e+003 1000 Sediment 65.6 1.3e+004 0 Persistence Time: 4.45e+003 hr
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