Try beta.chemspider
- 12 of 12 defined stereocentres
(3alpha,5alpha,25R)-Spirostan-3-ol
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)O)C)C)C)OC1
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
GMBQZIIUCVWOCD-DGBDVICSSA-N
CSID:10318139, http://www.chemspider.com/Chemical-Structure.10318139.html (accessed 14:40, Jun 16, 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) = 7.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.56 (Adapted Stein & Brown method) Melting Pt (deg C): 196.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-011 (Modified Grain method) MP (exp database): 200.5 deg C Subcooled liquid VP: 2.07E-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): 0.006622 log Kow used: 7.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.089864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.409E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.11 (KowWin est) Log Kaw used: -7.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5386 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7847 (months ) Biowin4 (Primary Survey Model) : 2.8963 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1702 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8317 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): 2.76E-007 Pa (2.07E-009 mm Hg) Log Koa (Koawin est ): 14.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.9 Octanol/air (Koa) model: 50.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.9686 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.834 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.451E+004 Log Koc: 4.162 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 = 4.660 (BCF = 4.569e+004) log Kow used: 7.11 (estimated) Volatilization from Water: Henry LC: 1.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.76E+005 hours (3.233E+004 days) Half-Life from Model Lake : 8.466E+006 hours (3.527E+005 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.03 3.67 1000 Water 1.49 1.44e+003 1000 Soil 32.5 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.8e+003 hr
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