Try beta.chemspider
- 8 of 8 defined stereocentres
(1alpha,3beta,4aalpha,4bbeta,10beta)-4a-Formyl-3,7-dihydroxy-1-methyl-8-methylenegibbane-1,10-dicarboxylic acid
O=C(O)[C@@]1(C[C@@H](O)C[C@]3(C=O)[C@@H]1[C@H](C(=O)O)[C@]24C[C@](O)(C(=C)\C2)CC[C@@H]34)C
InChI=1S/C20H26O7/c1-10-5-18-8-20(10,27)4-3-12(18)19(9-21)7-11(22)6-17(2,16(25)26)14(19)13(18)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12-,13-,14-,17-,18+,19-,20+/m1/s1
CUTYINBLQKKDCO-VGGMDSHUSA-N
CSID:9178550, http://www.chemspider.com/Chemical-Structure.9178550.html (accessed 16:55, Jun 30, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.74 (Adapted Stein & Brown method) Melting Pt (deg C): 235.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.18E-015 (Modified Grain method) Subcooled liquid VP: 1.54E-012 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): 4230 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8374.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.629E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -18.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4204 Biowin2 (Non-Linear Model) : 0.5809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4259 (weeks-months) Biowin4 (Primary Survey Model) : 3.7852 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9726 Biowin6 (MITI Non-Linear Model): 0.5478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6609 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): 2.05E-010 Pa (1.54E-012 mm Hg) Log Koa (Koawin est ): 18.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+004 Octanol/air (Koa) model: 1.09E+006 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 = 115.1815 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.114 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.29 Log Koc: 1.262 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: 0.45 (estimated) Volatilization from Water: Henry LC: 1.55E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.348E+016 hours (3.062E+015 days) Half-Life from Model Lake : 8.016E+017 hours (3.34E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.92e-007 2.04 1000 Water 44.6 900 1000 Soil 55.3 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 998 hr
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