Try beta.chemspider
- 11 of 11 defined stereocentres
(1R,2R,4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-1,10,11-Trihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid
O=C(O)[C@]45[C@H](C\3=C\C[C@@H]2[C@]1(C[C@@H](O)[C@@H](O)C(=C)/[C@@H]1CC[C@]2([C@]/3(C)CC4)C)C)[C@@](O)(C)[C@H](C)CC5
InChI=1S/C29H44O5/c1-16-9-12-29(24(32)33)14-13-26(4)19(23(29)28(16,6)34)7-8-21-25(3)15-20(30)22(31)17(2)18(25)10-11-27(21,26)5/h7,16,18,20-23,30-31,34H,2,8-15H2,1,3-6H3,(H,32,33)/t16-,18+,20-,21-,22+,23-,25+,26-,27-,28-,29+/m1/s1
QRPFFPUQCMWINA-JIKAETDZSA-N
CSID:9880261, http://www.chemspider.com/Chemical-Structure.9880261.html (accessed 04:57, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.54 (Adapted Stein & Brown method) Melting Pt (deg C): 253.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.46E-017 (Modified Grain method) Subcooled liquid VP: 2.3E-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): 0.2017 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 130.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.56E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.300E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -10.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0070 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7786 (months ) Biowin4 (Primary Survey Model) : 3.0431 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4006 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7246 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): 3.07E-012 Pa (2.3E-014 mm Hg) Log Koa (Koawin est ): 15.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E+005 Octanol/air (Koa) model: 463 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 = 194.7706 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.659 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 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 : 1.457E+004 Log Koc: 4.163 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: 4.82 (estimated) Volatilization from Water: Henry LC: 8.56E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.487E+009 hours (6.196E+007 days) Half-Life from Model Lake : 1.622E+010 hours (6.759E+008 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.0207 0.934 1000 Water 9.99 1.44e+003 1000 Soil 69.5 2.88e+003 1000 Sediment 20.5 1.3e+004 0 Persistence Time: 2.06e+003 hr
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