Try beta.chemspider
- 12 of 12 defined stereocentres
(5S,8R,9S,10S,12R,13S,14S,17R)-12-Hydroxy-17-{(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]-1-hexen-2-yl}-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one
C[C@@H]1C[C@H]1[C@H](C)C[C@@H](O)/C(=C)[C@H]5CC[C@@H]4[C@]5(C)[C@H](O)C[C@H]2[C@H]4CC[C@H]3CC(=O)CC[C@]23C
InChI=1S/C29H46O3/c1-16-12-22(16)17(2)13-26(31)18(3)23-8-9-24-21-7-6-19-14-20(30)10-11-28(19,4)25(21)15-27(32)29(23,24)5/h16-17,19,21-27,31-32H,3,6-15H2,1-2,4-5H3/t16-,17-,19+,21+,22-,23-,24+,25+,26-,27-,28+,29-/m1/s1
YTGCCQGBDYUNGG-AHAGOICXSA-N
CSID:9266648, http://www.chemspider.com/Chemical-Structure.9266648.html (accessed 18:19, May 10, 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) = 6.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.09 (Adapted Stein & Brown method) Melting Pt (deg C): 221.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-013 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 0.006155 log Kow used: 6.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.435 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.107E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.36 (KowWin est) Log Kaw used: -7.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4932 Biowin2 (Non-Linear Model) : 0.0071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0941 (months ) Biowin4 (Primary Survey Model) : 3.1388 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2096 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4943 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): 1.97E-009 Pa (1.48E-011 mm Hg) Log Koa (Koawin est ): 13.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+003 Octanol/air (Koa) model: 8.93 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.5878 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.161 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 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 : 2.234E+004 Log Koc: 4.349 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 = 4.196 (BCF = 1.57e+004) log Kow used: 6.36 (estimated) Volatilization from Water: Henry LC: 1.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.999E+005 hours (3.333E+004 days) Half-Life from Model Lake : 8.727E+006 hours (3.636E+005 days) Removal In Wastewater Treatment: Total removal: 93.21 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.43 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 0.021 2.11 1000 Water 2.12 1.44e+003 1000 Soil 34.5 2.88e+003 1000 Sediment 63.4 1.3e+004 0 Persistence Time: 4.31e+003 hr
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