- 12 of 12 defined stereocentres
(3beta,5alpha,6beta,7beta)-Ergostane-3,5,6,7-tetrol
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C
InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16-25,29-32H,7-15H2,1-6H3/t17-,18+,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1
XMPORRMUVWJINB-AQESZVELSA-N
CSID:117759, http://www.chemspider.com/Chemical-Structure.117759.html (accessed 13:14, Mar 28, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.32 (Adapted Stein & Brown method) Melting Pt (deg C): 228.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.17E-015 (Modified Grain method) Subcooled liquid VP: 1.41E-012 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): 0.02149 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-008 atm-m3/mole Group Method: 2.62E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.531E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -6.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4574 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0467 (months ) Biowin4 (Primary Survey Model) : 3.1255 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2320 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2553 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): 1.88E-010 Pa (1.41E-012 mm Hg) Log Koa (Koawin est ): 12.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+004 Octanol/air (Koa) model: 0.261 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.5952 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.449 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 : 3.08E+005 Log Koc: 5.488 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 = 3.661 (BCF = 4579) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 1.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.184E+005 hours (4933 days) Half-Life from Model Lake : 1.292E+006 hours (5.382E+004 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 0.0358 2.9 1000 Water 4.35 1.44e+003 1000 Soil 45.6 2.88e+003 1000 Sediment 50 1.3e+004 0 Persistence Time: 3.33e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight