Try beta.chemspider
- 11 of 13 defined stereocentres
(3alpha,5beta,7alpha,12alpha,24xi)-3,7,12,24-Tetrahydroxyergostan-26-oic acid
C[C@H](CCC(C)(C(C)C(=O)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/C28H48O6/c1-15(8-11-27(4,34)16(2)25(32)33)19-6-7-20-24-21(14-23(31)28(19,20)5)26(3)10-9-18(29)12-17(26)13-22(24)30/h15-24,29-31,34H,6-14H2,1-5H3,(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27?,28-/m1/s1
PEVHLEZBURCOSE-DGLLXQCUSA-N
CSID:4447383, http://www.chemspider.com/Chemical-Structure.4447383.html (accessed 04:47, Apr 30, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.68 (Adapted Stein & Brown method) Melting Pt (deg C): 262.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-017 (Modified Grain method) Subcooled liquid VP: 5.15E-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): 1.261 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1175.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-014 atm-m3/mole Group Method: 2.34E-025 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.520E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -11.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5158 Biowin2 (Non-Linear Model) : 0.0068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3451 (weeks-months) Biowin4 (Primary Survey Model) : 3.4678 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3867 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7836 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): 6.87E-013 Pa (5.15E-015 mm Hg) Log Koa (Koawin est ): 15.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.37E+006 Octanol/air (Koa) model: 693 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 = 71.6514 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.791 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 : 1.575E+004 Log Koc: 4.197 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 = 0.500 (BCF = 3.162) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 5.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.191E+010 hours (9.127E+008 days) Half-Life from Model Lake : 2.39E+011 hours (9.957E+009 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 0.121 3.58 1000 Water 16.2 900 1000 Soil 81.1 1.8e+003 1000 Sediment 2.56 8.1e+003 0 Persistence Time: 1.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight