Try beta.chemspider
- 9 of 12 defined stereocentres
Spirostan-3,27-diol
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCC(C5)O)C)C)O[C@]16CCC(CO6)CO
InChI=1S/C27H44O4/c1-16-24-23(31-27(16)11-6-17(14-28)15-30-27)13-22-20-5-4-18-12-19(29)7-9-25(18,2)21(20)8-10-26(22,24)3/h16-24,28-29H,4-15H2,1-3H3/t16-,17?,18?,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
VMVODFKYINXZDT-DVHFCKAESA-N
CSID:19982175, http://www.chemspider.com/Chemical-Structure.19982175.html (accessed 18:54, May 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.02 (Adapted Stein & Brown method) Melting Pt (deg C): 216.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-013 (Modified Grain method) Subcooled liquid VP: 3.11E-011 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): 0.05001 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5473 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.62E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.187E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -8.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3875 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9093 (months ) Biowin4 (Primary Survey Model) : 3.0026 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3327 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5934 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): 4.15E-009 Pa (3.11E-011 mm Hg) Log Koa (Koawin est ): 14.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 723 Octanol/air (Koa) model: 25.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.8831 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.691 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 : 847.9 Log Koc: 2.928 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 = 3.433 (BCF = 2708) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 5.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.167E+007 hours (9.029E+005 days) Half-Life from Model Lake : 2.364E+008 hours (9.85E+006 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 0.0475 3.38 1000 Water 6.01 1.44e+003 1000 Soil 54 2.88e+003 1000 Sediment 39.9 1.3e+004 0 Persistence Time: 2.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight