Try beta.chemspider
- 7 of 12 defined stereocentres
(24xi)-Stigmastane-3,7,12,24-tetrol
CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(C(C[C@H]3[C@H]2C(CC4[C@@]3(CCC(C4)O)C)O)O)C)(C(C)C)O
InChI=1S/C29H52O4/c1-7-29(33,17(2)3)13-10-18(4)21-8-9-22-26-23(16-25(32)28(21,22)6)27(5)12-11-20(30)14-19(27)15-24(26)31/h17-26,30-33H,7-16H2,1-6H3/t18-,19?,20?,21-,22+,23+,24?,25?,26+,27+,28-,29?/m1/s1
UVJPKVFUOGKUPU-XHRWIALYSA-N
CSID:129442, http://www.chemspider.com/Chemical-Structure.129442.html (accessed 00:33, Apr 27, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.45 (Adapted Stein & Brown method) Melting Pt (deg C): 234.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-015 (Modified Grain method) Subcooled liquid VP: 5.14E-013 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): 0.02146 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-008 atm-m3/mole Group Method: 3.70E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.036E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -6.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4507 Biowin2 (Non-Linear Model) : 0.0045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0157 (months ) Biowin4 (Primary Survey Model) : 3.1053 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3028 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0240 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): 6.85E-011 Pa (5.14E-013 mm Hg) Log Koa (Koawin est ): 11.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.38E+004 Octanol/air (Koa) model: 0.157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.926 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.3413 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.681 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 : 5.786E+005 Log Koc: 5.762 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 = 3.581 (BCF = 3812) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 1.39E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.081E+004 hours (3784 days) Half-Life from Model Lake : 9.908E+005 hours (4.128E+004 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.0427 3.36 1000 Water 4.87 1.44e+003 1000 Soil 48.4 2.88e+003 1000 Sediment 46.7 1.3e+004 0 Persistence Time: 3.17e+003 hr
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