Try beta.chemspider
- 10 of 10 defined stereocentres
(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-2-butanyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
C[C@H](CCC1=NC(CO1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChI=1S/C28H47NO3/c1-17(6-9-25-29-26(2,3)16-32-25)20-7-8-21-19-15-24(31)23-14-18(30)10-12-28(23,5)22(19)11-13-27(20,21)4/h17-24,30-31H,6-16H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,27-,28-/m1/s1
GDHKZXQQQIMYAM-UYYKWOEPSA-N
CSID:111550, http://www.chemspider.com/Chemical-Structure.111550.html (accessed 16:17, Apr 25, 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) = 7.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.09 (Adapted Stein & Brown method) Melting Pt (deg C): 220.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-013 (Modified Grain method) Subcooled liquid VP: 1.85E-011 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): 0.0009019 log Kow used: 7.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18733 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.883E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.31 (KowWin est) Log Kaw used: -7.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3010 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8978 (months ) Biowin4 (Primary Survey Model) : 3.0033 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2262 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2168 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): 2.47E-009 Pa (1.85E-011 mm Hg) Log Koa (Koawin est ): 14.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+003 Octanol/air (Koa) model: 81.1 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 = 60.2537 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.130 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 : 2.06E+004 Log Koc: 4.314 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 = 4.381 (BCF = 2.406e+004) log Kow used: 7.31 (estimated) Volatilization from Water: Henry LC: 1.51E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.186E+005 hours (3.411E+004 days) Half-Life from Model Lake : 8.93E+006 hours (3.721E+005 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 0.0339 4.26 1000 Water 1.44 1.44e+003 1000 Soil 32.4 2.88e+003 1000 Sediment 66.1 1.3e+004 0 Persistence Time: 4.84e+003 hr
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