- 8 of 8 defined stereocentres
(2R,4aS,6aR,8aR,12aS,14R,14aS,14bS)-14,14b-Dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydro-2-picenecarboxylic acid
C[C@]12CC[C@@](C[C@]1([C@@]3([C@@H](CC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)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/h20,22,32,35H,8-17H2,1-7H3,(H,33,34)/t20-,22+,25+,26+,27+,28+,29+,30-/m0/s1
PLEQWDWYBBEGIT-ZTSHXWEVSA-N
CSID:8498611, http://www.chemspider.com/Chemical-Structure.8498611.html (accessed 06:16, Apr 20, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.54 (Adapted Stein & Brown method) Melting Pt (deg C): 253.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-016 (Modified Grain method) Subcooled liquid VP: 8.47E-014 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): 0.03414 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.182 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 : 1.59E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.083E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -12.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.807 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) : 0.4226 Biowin6 (MITI Non-Linear Model): 0.0288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2541 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): 1.13E-011 Pa (8.47E-014 mm Hg) Log Koa (Koawin est ): 17.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E+005 Octanol/air (Koa) model: 1.57E+005 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 = 153.4868 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.836 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 = 0.750 (BCF = 5.623) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 1.59E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.124E+010 hours (3.385E+009 days) Half-Life from Model Lake : 8.862E+011 hours (3.693E+010 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 0.00662 1.15 1000 Water 2.39 4.32e+003 1000 Soil 56.4 8.64e+003 1000 Sediment 41.2 3.89e+004 0 Persistence Time: 7.75e+003 hr
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