Try beta.chemspider
- 5 of 5 defined stereocentres
(2R,2aS,4aS,7aS,7bR)-3-Formyl-2a-hydroxy-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@H]4[C@@H]3CC(C4)(C)C)C=O)O)C)O)O
InChI=1S/C23H28O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,11,13,16,18,25-26,28H,8-10H2,1-4H3/t13-,16+,18-,22-,23+/m1/s1
SJZRUQOYQZRISL-IDOJSZHESA-N
CSID:139258, http://www.chemspider.com/Chemical-Structure.139258.html (accessed 21:38, Jul 4, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.42 (Adapted Stein & Brown method) Melting Pt (deg C): 223.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-013 (Modified Grain method) Subcooled liquid VP: 3.58E-011 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): 10.21 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.228 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 : 3.32E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.383E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -14.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7502 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8783 (months ) Biowin4 (Primary Survey Model) : 3.2461 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7690 Biowin6 (MITI Non-Linear Model): 0.3282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8273 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): 4.77E-009 Pa (3.58E-011 mm Hg) Log Koa (Koawin est ): 19.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 628 Octanol/air (Koa) model: 2.67E+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 = 257.9373 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.857 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec Half-Life = 6.297 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 : 5417 Log Koc: 3.734 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 = 2.514 (BCF = 326.3) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 3.32E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.529E+013 hours (1.47E+012 days) Half-Life from Model Lake : 3.85E+014 hours (1.604E+013 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 5.57e-006 0.989 1000 Water 8.26 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 3.74 1.3e+004 0 Persistence Time: 2.97e+003 hr
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