Try beta.chemspider
- 6 of 6 defined stereocentres
(2R,4aS,6aS,12bR,14aS,14bR)-9-Formyl-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylic acid
O=Cc1c(O)c(O)cc3c1C(=O)\C=C4\[C@@]5(C)CC[C@]2(CC[C@@](C(=O)O)(C[C@H]2[C@@]5(CC[C@@]34C)C)C)C
InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1
ZDZSFWLPCFRASW-CPISFEQASA-N
CSID:8498375, http://www.chemspider.com/Chemical-Structure.8498375.html (accessed 06:04, Jun 1, 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) = 6.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.36 (Adapted Stein & Brown method) Melting Pt (deg C): 273.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-016 (Modified Grain method) Subcooled liquid VP: 6.71E-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): 0.01208 log Kow used: 6.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0015 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Phenols-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.39E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.334E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.88 (KowWin est) Log Kaw used: -15.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1949 Biowin2 (Non-Linear Model) : 0.0375 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5537 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0265 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6262 Biowin6 (MITI Non-Linear Model): 0.1309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1236 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): 8.95E-012 Pa (6.71E-014 mm Hg) Log Koa (Koawin est ): 22.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.35E+005 Octanol/air (Koa) model: 4.85E+009 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 = 85.8030 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.496 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! 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 : 1.049E+005 Log Koc: 5.021 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 = 1.750 (BCF = 56.23) log Kow used: 6.88 (estimated) Volatilization from Water: Henry LC: 9.39E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.367E+014 hours (5.696E+012 days) Half-Life from Model Lake : 1.491E+015 hours (6.213E+013 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 0.00022 2.94 1000 Water 0.685 4.32e+003 1000 Soil 53.6 8.64e+003 1000 Sediment 45.7 3.89e+004 0 Persistence Time: 1.45e+004 hr
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