Try beta.chemspider
- 10 of 10 defined stereocentres
1-[(2S,4aR,4bR,6aS,6bS,10aR,11aR,11bS,13S,13aS)-2,13a-Dihydroxy-4a,6a,13-trimethylicosahydro-6bH-indeno[2,1-a]phenanthren-6b-yl]ethanone
O=C(C)[C@@]32[C@]1(CC[C@@H]4[C@H]([C@H]1C[C@H]2CCCC3)C[C@H](C)[C@]5(O)[C@]4(C)CC[C@H](O)C5)C
InChI=1S/C26H42O3/c1-16-13-20-21(24(4)11-8-19(28)15-26(16,24)29)9-12-23(3)22(20)14-18-7-5-6-10-25(18,23)17(2)27/h16,18-22,28-29H,5-15H2,1-4H3/t16-,18+,19-,20+,21+,22+,23-,24+,25-,26-/m0/s1
PATZWJFBWJISFP-ITMVOMNUSA-N
CSID:5441488, http://www.chemspider.com/Chemical-Structure.5441488.html (accessed 04:26, Apr 26, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.64 (Adapted Stein & Brown method) Melting Pt (deg C): 201.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.88E-012 (Modified Grain method) Subcooled liquid VP: 3.54E-010 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): 0.5655 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.784 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.47E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.572E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -7.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0143 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5984 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7603 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3570 Biowin6 (MITI Non-Linear Model): 0.0227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1617 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): 4.72E-008 Pa (3.54E-010 mm Hg) Log Koa (Koawin est ): 11.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 63.6 Octanol/air (Koa) model: 0.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.935 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.1351 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.208 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 : 3700 Log Koc: 3.568 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 = 2.652 (BCF = 448.5) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 7.47E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.573E+006 hours (6.553E+004 days) Half-Life from Model Lake : 1.716E+007 hours (7.149E+005 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.032 4.42 1000 Water 5.45 4.32e+003 1000 Soil 88.8 8.64e+003 1000 Sediment 5.75 3.89e+004 0 Persistence Time: 5.26e+003 hr
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