Try beta.chemspider
- 9 of 9 defined stereocentres
(2R,4aS,6aR,8aR,12aR,12bR,14R,14aS,14bS)-14,14b-Dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-2-picenecarboxylic acid
C[C@]12CC[C@@](C[C@]1([C@@]3([C@@H](C[C@H]4C(=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)[C@]3(CC2)C)O)C)O)(C)C(=O)O
InChI=1S/C30H46O5/c1-24(2)20-9-8-18-19(27(20,5)11-10-21(24)31)16-22(32)29(7)28(18,6)15-14-26(4)13-12-25(3,23(33)34)17-30(26,29)35/h8,19-20,22,32,35H,9-17H2,1-7H3,(H,33,34)/t19-,20-,22+,25+,26+,27+,28+,29+,30-/m0/s1
ZOJYWIDATCZFTE-GLLUEPBVSA-N
CSID:8498612, http://www.chemspider.com/Chemical-Structure.8498612.html (accessed 03:21, Apr 27, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.18 (Adapted Stein & Brown method) Melting Pt (deg C): 252.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-016 (Modified Grain method) Subcooled liquid VP: 1.01E-013 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): 0.1692 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.41 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 : 1.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.264E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -12.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5334 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1409 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5643 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4215 Biowin6 (MITI Non-Linear Model): 0.0207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1682 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): 1.35E-011 Pa (1.01E-013 mm Hg) Log Koa (Koawin est ): 17.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+005 Octanol/air (Koa) model: 2.87E+004 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 = 132.1730 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.971 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 1137 Log Koc: 3.056 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: 4.81 (estimated) Volatilization from Water: Henry LC: 1.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.568E+010 hours (3.987E+009 days) Half-Life from Model Lake : 1.044E+012 hours (4.349E+010 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.0102 1.28 1000 Water 4.81 4.32e+003 1000 Soil 80 8.64e+003 1000 Sediment 15.2 3.89e+004 0 Persistence Time: 5.49e+003 hr
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