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- Double-bond stereo
- 4 of 4 defined stereocentres
(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-Formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1,3-pentadien-1-yl]-2,3,4-trimethyl-5-oxocyclohexyl acetate
O=C(O[C@H]2CC(=O)[C@@H]([C@](\C=C\C(=C\Cc1c(O)c(C=O)c(cc1O)C)C)(C)[C@@H]2C)C)C
InChI=1S/C25H32O6/c1-14(7-8-19-22(29)11-15(2)20(13-26)24(19)30)9-10-25(6)16(3)21(28)12-23(17(25)4)31-18(5)27/h7,9-11,13,16-17,23,29-30H,8,12H2,1-6H3/b10-9+,14-7+/t16-,17+,23-,25+/m0/s1
VSWRRSKSGIQJKK-CADSEURFSA-N
CSID:8701953, http://www.chemspider.com/Chemical-Structure.8701953.html (accessed 07:59, 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) = 6.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.88 (Adapted Stein & Brown method) Melting Pt (deg C): 239.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.35E-014 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.04161 log Kow used: 6.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4487 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.250E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.17 (KowWin est) Log Kaw used: -12.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1662 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1432 (months ) Biowin4 (Primary Survey Model) : 3.4217 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5779 Biowin6 (MITI Non-Linear Model): 0.1079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6433 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): 1.49E-009 Pa (1.12E-011 mm Hg) Log Koa (Koawin est ): 19.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+003 Octanol/air (Koa) model: 2.53E+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 = 429.7473 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.920 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min 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 : 3.407E+004 Log Koc: 4.532 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.051 (BCF = 1.124e+004) log Kow used: 6.17 (estimated) Volatilization from Water: Henry LC: 3.51E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.453E+011 hours (1.439E+010 days) Half-Life from Model Lake : 3.767E+012 hours (1.57E+011 days) Removal In Wastewater Treatment: Total removal: 92.76 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.99 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 0.000869 0.343 1000 Water 2.15 1.44e+003 1000 Soil 45.2 2.88e+003 1000 Sediment 52.6 1.3e+004 0 Persistence Time: 5.08e+003 hr
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