Abieta-8,11,13-trien-18-oic acid C20H28O2 structure – Flashcards

Flashcard maker : Chloe Barnes

C20H28O2 structure
Molecular Formula C20H28O2
Average mass 300.435 Da
Density 1.1±0.1 g/cm3
Boiling Point 425.1±34.0 °C at 760 mmHg
Flash Point 202.5±20.3 °C
Molar Refractivity 89.1±0.3 cm3
Polarizability 35.3±0.5 10-24cm3
Surface Tension 39.8±3.0 dyne/cm
Molar Volume 283.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      2361 (estimated with error: 51) NIST Spectra mainlib_42609, mainlib_42608, replib_251979, replib_236298

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 425.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 202.5±20.3 °C
Index of Refraction: 1.540
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 2347.04
ACD/KOC (pH 5.5): 4996.17
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 37.01
ACD/KOC (pH 7.4): 78.78
Polar Surface Area: 37 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 283.7±3.0 cm3

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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