- 9 of 9 defined stereocentres
(3beta)-Stigmast-5-en-3-yl hydrogen sulfate
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C)C(C)C
InChI=1S/C29H50O4S/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(33-34(30,31)32)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27H,7-9,11-18H2,1-6H3,(H,30,31,32)/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
IPVNPUHVCZJVOI-VJSFXXLFSA-N
CSID:2300933, http://www.chemspider.com/Chemical-Structure.2300933.html (accessed 12:38, Nov 28, 2023)
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) = 7.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.52 (Adapted Stein & Brown method) Melting Pt (deg C): 238.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-014 (Modified Grain method) Subcooled liquid VP: 3.63E-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): 0.0004517 log Kow used: 7.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.90E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.580E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.30 (KowWin est) Log Kaw used: -4.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.739 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1441 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6815 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8270 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3997 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5658 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): 4.84E-010 Pa (3.63E-012 mm Hg) Log Koa (Koawin est ): 11.739 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.2E+003 Octanol/air (Koa) model: 0.135 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.915 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.6040 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.030 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 1.481E+008 Log Koc: 8.171 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 = 1.000 (BCF = 10) log Kow used: 7.30 (estimated) Volatilization from Water: Henry LC: 8.9E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1466 hours (61.06 days) Half-Life from Model Lake : 1.617E+004 hours (673.9 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.00553 1.33 1000 Water 0.788 4.32e+003 1000 Soil 40.6 8.64e+003 1000 Sediment 58.6 3.89e+004 0 Persistence Time: 1.07e+004 hr
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