Try beta.chemspider
- 9 of 9 defined stereocentres
(3alpha,5beta)-Cholane-3,24-diol
C[C@H](CCCO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI=1S/C24H42O2/c1-16(5-4-14-25)20-8-9-21-19-7-6-17-15-18(26)10-12-23(17,2)22(19)11-13-24(20,21)3/h16-22,25-26H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21+,22+,23+,24-/m1/s1
ACKIMFUPMAASSZ-LYWYBQTLSA-N
CSID:4447151, http://www.chemspider.com/Chemical-Structure.4447151.html (accessed 02:38, Apr 25, 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) = 6.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.51 (Adapted Stein & Brown method) Melting Pt (deg C): 172.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.9E-011 (Modified Grain method) Subcooled liquid VP: 3.32E-009 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): 0.01903 log Kow used: 6.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-006 atm-m3/mole Group Method: 1.41E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.482E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.37 (KowWin est) Log Kaw used: -3.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5245 Biowin2 (Non-Linear Model) : 0.0339 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2936 (weeks-months) Biowin4 (Primary Survey Model) : 3.2766 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4419 Biowin6 (MITI Non-Linear Model): 0.0733 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7369 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): 4.43E-007 Pa (3.32E-009 mm Hg) Log Koa (Koawin est ): 10.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.78 Octanol/air (Koa) model: 0.00558 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.309 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.9876 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.675 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.503E+004 Log Koc: 4.177 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 = 4.202 (BCF = 1.591e+004) log Kow used: 6.37 (estimated) Volatilization from Water: Henry LC: 2.52E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 444.4 hours (18.51 days) Half-Life from Model Lake : 5007 hours (208.6 days) Removal In Wastewater Treatment: Total removal: 93.23 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.45 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 0.0675 5.35 1000 Water 2.8 900 1000 Soil 34.3 1.8e+003 1000 Sediment 62.8 8.1e+003 0 Persistence Time: 2.92e+003 hr
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