- 2 of 2 defined stereocentres
11-Hydroxy-12-oxoabieta-5,7,9(11),13-tetraen-19-yl 3-methyl-2-butenoate
CC(C)C1=CC2=CC=C3[C@@](CCC[C@@]3(C2=C(C1=O)O)C)(C)COC(=O)C=C(C)C
InChI=1S/C25H32O4/c1-15(2)12-20(26)29-14-24(5)10-7-11-25(6)19(24)9-8-17-13-18(16(3)4)22(27)23(28)21(17)25/h8-9,12-13,16,28H,7,10-11,14H2,1-6H3/t24-,25+/m1/s1
UZURPRBJKYMPJJ-RPBOFIJWSA-N
CSID:10211987, http://www.chemspider.com/Chemical-Structure.10211987.html (accessed 22:54, Apr 19, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.21 (Adapted Stein & Brown method) Melting Pt (deg C): 212.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-012 (Modified Grain method) Subcooled liquid VP: 1.84E-010 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): 0.04069 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0002833 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.385E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -4.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5306 Biowin2 (Non-Linear Model) : 0.2101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1763 (months ) Biowin4 (Primary Survey Model) : 3.3049 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3755 Biowin6 (MITI Non-Linear Model): 0.0711 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1911 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): 2.45E-008 Pa (1.84E-010 mm Hg) Log Koa (Koawin est ): 10.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 122 Octanol/air (Koa) model: 0.00923 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.425 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.4901 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.516250 E-17 cm3/molecule-sec Half-Life = 0.120 Days (at 7E11 mol/cm3) Half-Life = 2.890 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 : 5268 Log Koc: 3.722 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.063E-003 L/mol-sec Kb Half-Life at pH 8: 10.646 years Kb Half-Life at pH 7: 106.461 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.716 (BCF = 5203) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 3.58E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3259 hours (135.8 days) Half-Life from Model Lake : 3.572E+004 hours (1488 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.0121 0.887 1000 Water 4.05 1.44e+003 1000 Soil 42.4 2.88e+003 1000 Sediment 53.5 1.3e+004 0 Persistence Time: 3.37e+003 hr
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