- Double-bond stereo
- 11 of 12 defined stereocentres
(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,3E)-6-Hydroxy-5-methyl-3-hexen-2-yl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
C[C@H](/C=C/C(C)CO)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O
InChI=1S/C26H44O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-24,27-30H,7-14H2,1-4H3/b6-5+/t15?,16-,17+,18-,19+,20-,21-,22+,23-,24-,25-,26-/m1/s1
OJUYKMCASYNMLF-ODJGDKCGSA-N
CSID:10258015, http://www.chemspider.com/Chemical-Structure.10258015.html (accessed 01:13, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.98 (Adapted Stein & Brown method) Melting Pt (deg C): 229.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.23E-015 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 0.9044 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 345.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.425E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -6.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8144 Biowin2 (Non-Linear Model) : 0.1257 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4853 (weeks-months) Biowin4 (Primary Survey Model) : 3.4518 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4403 Biowin6 (MITI Non-Linear Model): 0.0215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5969 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): 1.53E-010 Pa (1.15E-012 mm Hg) Log Koa (Koawin est ): 10.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+004 Octanol/air (Koa) model: 0.011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.468 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.3758 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 125.9758 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.084 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.019 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 1.227E+005 Log Koc: 5.089 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 = 2.367 (BCF = 232.7) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 5.22E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.3E+005 hours (9585 days) Half-Life from Model Lake : 2.51E+006 hours (1.046E+005 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 0.0432 1.07 1000 Water 16.7 900 1000 Soil 79.5 1.8e+003 1000 Sediment 3.77 8.1e+003 0 Persistence Time: 1.12e+003 hr
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