Try beta.chemspider
- 5 of 5 defined stereocentres
(2R,2aS,4aR,7aR,7bR)-3-Formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate
Cc1cc(cc(c1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)O)C)O)O
InChI=1S/C23H28O7/c1-12-5-14(25)6-15(26)18(12)19(27)30-17-9-21(4)16-8-20(2,3)11-22(16,28)7-13(10-24)23(17,21)29/h5-7,10,16-17,25-26,28-29H,8-9,11H2,1-4H3/t16-,17-,21-,22+,23+/m1/s1
CXDPJDYGYSRNDR-MTJRIOAFSA-N
CSID:116495, http://www.chemspider.com/Chemical-Structure.116495.html (accessed 11:43, Apr 26, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.58 (Adapted Stein & Brown method) Melting Pt (deg C): 236.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.97E-015 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 21.65 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 759.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Phenols Salicylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.764E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -16.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5587 Biowin2 (Non-Linear Model) : 0.9793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6308 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0696 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7766 Biowin6 (MITI Non-Linear Model): 0.3430 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2010 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): 1.79E-010 Pa (1.34E-012 mm Hg) Log Koa (Koawin est ): 19.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+004 Octanol/air (Koa) model: 5.97E+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 = 262.9160 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.291 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.028000 E-17 cm3/molecule-sec Half-Life = 40.929 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 : 250.3 Log Koc: 2.398 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.230E-003 L/mol-sec Kb Half-Life at pH 8: 3.525 years Kb Half-Life at pH 7: 35.253 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.670 (BCF = 46.75) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 1.21E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.875E+014 hours (4.114E+013 days) Half-Life from Model Lake : 1.077E+016 hours (4.489E+014 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 2.56e-006 0.975 1000 Water 6.36 4.32e+003 1000 Soil 93.4 8.64e+003 1000 Sediment 0.22 3.89e+004 0 Persistence Time: 6.72e+003 hr
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