Try beta.chemspider
- 12 of 12 defined stereocentres
(3alpha,5beta,7alpha,12alpha,24S)-Cholestane-3,7,12,24,25-pentol
C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI=1S/C27H48O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h15-24,28-32H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
NHPWQASMMFUHIZ-YBMOUMCLSA-N
CSID:4956022, http://www.chemspider.com/Chemical-Structure.4956022.html (accessed 17:23, May 21, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.94 (Adapted Stein & Brown method) Melting Pt (deg C): 242.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.36E-016 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 3.146 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2915.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-010 atm-m3/mole Group Method: 2.94E-024 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.204E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -7.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6152 Biowin2 (Non-Linear Model) : 0.0160 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2023 (months ) Biowin4 (Primary Survey Model) : 3.2521 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4500 Biowin6 (MITI Non-Linear Model): 0.0188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8376 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): 1.92E-011 Pa (1.44E-013 mm Hg) Log Koa (Koawin est ): 11.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+005 Octanol/air (Koa) model: 0.0269 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.682 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.8759 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.353 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.833E+005 Log Koc: 5.452 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 = 1.697 (BCF = 49.77) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 2.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.325E+006 hours (1.802E+005 days) Half-Life from Model Lake : 4.719E+007 hours (1.966E+006 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.0681 2.7 1000 Water 14.8 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 0.483 1.3e+004 0 Persistence Time: 1.65e+003 hr
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