- 8 of 8 defined stereocentres
(4aS,6bR,8aR,10S,12aR,12bR,14aS,14bS)-10-Acetoxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picenecarboxylic acid
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C(=O)O)(C)C)C)C
InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22+,24-,25-,29-,30+,31+,32+/m0/s1
UROPGAQBZGIPQC-VUHMTIHWSA-N
CSID:141950, http://www.chemspider.com/Chemical-Structure.141950.html (accessed 22:56, Dec 5, 2023)
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) = 8.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.96 (Adapted Stein & Brown method) Melting Pt (deg C): 228.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-011 (Modified Grain method) Subcooled liquid VP: 3.54E-009 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): 4.038e-005 log Kow used: 8.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040467 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.29E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.705E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.96 (KowWin est) Log Kaw used: -5.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.550 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3466 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3291 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8220 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4155 Biowin6 (MITI Non-Linear Model): 0.0205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5631 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-007 Pa (3.54E-009 mm Hg) Log Koa (Koawin est ): 14.550 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36 Octanol/air (Koa) model: 87.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.0257 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.087 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.248E+006 Log Koc: 6.352 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 8.96 (estimated) Volatilization from Water: Henry LC: 6.29E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.079E+004 hours (866.2 days) Half-Life from Model Lake : 2.27E+005 hours (9458 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00786 2 1000 Water 0.735 4.32e+003 1000 Soil 40.6 8.64e+003 1000 Sediment 58.7 3.89e+004 0 Persistence Time: 1.09e+004 hr
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