- 10 of 10 defined stereocentres
(5R)-5-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hexanesulfonic acid
C[C@H](CCCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI=1S/C25H44O5S/c1-16(6-4-5-13-31(28,29)30)19-7-8-20-23-21(10-12-25(19,20)3)24(2)11-9-18(26)14-17(24)15-22(23)27/h16-23,26-27H,4-15H2,1-3H3,(H,28,29,30)/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25-/m1/s1
IANJIVUFAULQJH-SHUSUIPQSA-N
CSID:112670, http://www.chemspider.com/Chemical-Structure.112670.html (accessed 11:47, Mar 29, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.19 (Adapted Stein & Brown method) Melting Pt (deg C): 251.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-016 (Modified Grain method) Subcooled liquid VP: 3.23E-014 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): 1.21 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2434.5 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 : 5.71E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.512E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -10.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5881 Biowin2 (Non-Linear Model) : 0.8953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2782 (weeks-months) Biowin4 (Primary Survey Model) : 3.3180 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2042 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5514 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): 4.31E-012 Pa (3.23E-014 mm Hg) Log Koa (Koawin est ): 14.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.97E+005 Octanol/air (Koa) model: 39.1 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 = 55.5282 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.311 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 : 1865 Log Koc: 3.271 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: 3.57 (estimated) Volatilization from Water: Henry LC: 5.71E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.191E+009 hours (9.13E+007 days) Half-Life from Model Lake : 2.39E+010 hours (9.96E+008 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.148 4.62 1000 Water 16.4 900 1000 Soil 82.1 1.8e+003 1000 Sediment 1.4 8.1e+003 0 Persistence Time: 1.18e+003 hr
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