- 2 of 2 defined stereocentres
11-Hydroxy-12-oxoabieta-5,7,9(11),13-tetraen-19-yl 3,4-dihydroxybenzoate
O=C(OC[C@@]3(C\2=C\C=C/1\C=C(/C(=O)C(\O)=C\1[C@]/2(CCC3)C)C(C)C)C)c4ccc(O)c(O)c4
InChI=1S/C27H30O6/c1-15(2)18-12-16-7-9-21-26(3,10-5-11-27(21,4)22(16)24(31)23(18)30)14-33-25(32)17-6-8-19(28)20(29)13-17/h6-9,12-13,15,28-29,31H,5,10-11,14H2,1-4H3/t26-,27+/m1/s1
UNVAVUJKWGNUOH-SXOMAYOGSA-N
CSID:8541949, http://www.chemspider.com/Chemical-Structure.8541949.html (accessed 14:19, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.21 (Adapted Stein & Brown method) Melting Pt (deg C): 262.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-016 (Modified Grain method) Subcooled liquid VP: 8.7E-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): 0.3564 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.007563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.609E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -17.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7366 Biowin2 (Non-Linear Model) : 0.4320 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1698 (months ) Biowin4 (Primary Survey Model) : 3.3064 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3609 Biowin6 (MITI Non-Linear Model): 0.0542 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0833 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): 1.16E-011 Pa (8.7E-014 mm Hg) Log Koa (Koawin est ): 22.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59E+005 Octanol/air (Koa) model: 3.59E+009 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 = 178.9986 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.717 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.540000 E-17 cm3/molecule-sec Half-Life = 0.152 Days (at 7E11 mol/cm3) Half-Life = 3.648 Hrs 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 : 2.945E+004 Log Koc: 4.469 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.728E-003 L/mol-sec Kb Half-Life at pH 8: 5.891 years Kb Half-Life at pH 7: 58.910 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.085 (BCF = 1216) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 1.39E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.941E+015 hours (3.725E+014 days) Half-Life from Model Lake : 9.753E+016 hours (4.064E+015 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 1.03e-005 1.03 1000 Water 6.46 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 16.5 1.3e+004 0 Persistence Time: 3.41e+003 hr
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