Try beta.chemspider
- 13 of 14 defined stereocentres
(3beta,5alpha,6alpha,15alpha,16beta,25S)-24,27-Cyclocholestane-3,6,8,15,16,26-hexol
OC[C@H]1CC1CC[C@H]([C@H]2[C@@H](O)[C@H](O)[C@@H]5[C@]2(C)CC[C@@H]4[C@@]3([C@H](C[C@@H](O)CC3)[C@@H](O)C[C@]45O)C)C
InChI=1S/C27H46O6/c1-14(4-5-15-10-16(15)13-28)21-22(31)23(32)24-26(21,3)9-7-20-25(2)8-6-17(29)11-18(25)19(30)12-27(20,24)33/h14-24,28-33H,4-13H2,1-3H3/t14-,15?,16-,17+,18-,19+,20-,21+,22-,23+,24-,25+,26-,27+/m1/s1
JTUYNKPRHAYAEY-OEVMKBQYSA-N
CSID:9794430, http://www.chemspider.com/Chemical-Structure.9794430.html (accessed 02:43, Jul 4, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.11 (Adapted Stein & Brown method) Melting Pt (deg C): 266.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.98E-018 (Modified Grain method) Subcooled liquid VP: 2.66E-015 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): 65.9 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45310 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-012 atm-m3/mole Group Method: 4.66E-030 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.572E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -9.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7672 Biowin2 (Non-Linear Model) : 0.0392 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3314 (weeks-months) Biowin4 (Primary Survey Model) : 3.3614 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6937 Biowin6 (MITI Non-Linear Model): 0.0423 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2750 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): 3.55E-013 Pa (2.66E-015 mm Hg) Log Koa (Koawin est ): 11.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46E+006 Octanol/air (Koa) model: 0.0373 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.749 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.6330 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.592 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 : 6.455E+005 Log Koc: 5.810 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 = 0.426 (BCF = 2.667) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 4.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.726E+008 hours (1.136E+007 days) Half-Life from Model Lake : 2.974E+009 hours (1.239E+008 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.171 3.18 1000 Water 39.7 900 1000 Soil 60 1.8e+003 1000 Sediment 0.0983 8.1e+003 0 Persistence Time: 755 hr
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