- 3 of 3 defined stereocentres
Abieta-8(14),9(11),12-trien-18-oic acid
CC(C)c1ccc2c(c1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C
InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
NFWKVWVWBFBAOV-MISYRCLQSA-N
CSID:85184, http://www.chemspider.com/Chemical-Structure.85184.html (accessed 13:13, Sep 21, 2023)
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) = 6.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.25 (Adapted Stein & Brown method) Melting Pt (deg C): 159.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-007 (Modified Grain method) Subcooled liquid VP: 6.93E-006 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): 0.08161 log Kow used: 6.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.395E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.52 (KowWin est) Log Kaw used: -5.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4187 Biowin2 (Non-Linear Model) : 0.0518 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3259 (weeks-months) Biowin4 (Primary Survey Model) : 3.3559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1869 Biowin6 (MITI Non-Linear Model): 0.0561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8939 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): 0.000924 Pa (6.93E-006 mm Hg) Log Koa (Koawin est ): 11.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00325 Octanol/air (Koa) model: 0.112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.105 Mackay model : 0.206 Octanol/air (Koa) model: 0.899 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.3301 E-12 cm3/molecule-sec Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.696 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.199E+004 Log Koc: 4.342 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.750 (BCF = 56.23) log Kow used: 6.52 (estimated) Volatilization from Water: Henry LC: 1.78E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5703 hours (237.6 days) Half-Life from Model Lake : 6.236E+004 hours (2598 days) Removal In Wastewater Treatment: Total removal: 93.46 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.69 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 0.11 9.39 1000 Water 2.54 900 1000 Soil 33 1.8e+003 1000 Sediment 64.3 8.1e+003 0 Persistence Time: 3.01e+003 hr
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