3,6-oxo-1,2,3,6-tetrahydrophthalic anhydride C8H6O4 structure – Flashcards

Flashcard maker : Clarence Louder

Molecular Formula C8H6O4
Average mass 166.131 Da
Density 1.5±0.1 g/cm3
Boiling Point 372.0±42.0 °C at 760 mmHg
Flash Point 172.2±27.9 °C
Molar Refractivity 36.1±0.3 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 54.0±3.0 dyne/cm
Molar Volume 107.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      118-119 °C Alfa Aesar
      118-119 °C Alfa Aesar L03620
    • Experimental LogP:

      -0.772 Vitas-M STL069044
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar L03620
      36/37/38 Alfa Aesar L03620
      IRRITANT Alfa Aesar L03620
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L03620
  • Gas Chromatography
    • Retention Index (Kovats):

      1248 (estimated with error: 174) NIST Spectra mainlib_238784, replib_212849

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

Density: 1.5±0.1 g/cm3
Boiling Point: 372.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 172.2±27.9 °C
Index of Refraction: 1.584
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.77
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.16
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.16
Polar Surface Area: 53 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 107.8±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) = 0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 253.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 27.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0214 (Modified Grain method)
 Subcooled liquid VP: 0.0227 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): 5.267e+004
 log Kow used: 0.10 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.1284e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.27E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.881E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.10 (KowWin est)
 Log Kaw used: -6.421 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.521
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3211
 Biowin2 (Non-Linear Model) : 0.0584
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8234 (weeks )
 Biowin4 (Primary Survey Model) : 3.5983 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2815
 Biowin6 (MITI Non-Linear Model): 0.0553
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5896
 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): 3.03 Pa (0.0227 mm Hg)
 Log Koa (Koawin est ): 6.521
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.91E-007 
 Octanol/air (Koa) model: 8.15E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.58E-005 
 Mackay model : 7.93E-005 
 Octanol/air (Koa) model: 6.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 69.0695 E-12 cm3/molecule-sec
 Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.858 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.375 Hrs
 Fraction sorbed to airborne particulates (phi): 5.75E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.10 (estimated)

 Volatilization from Water:
 Henry LC: 9.27E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.141E+004 hours (3392 days)
 Half-Life from Model Lake : 8.882E+005 hours (3.701E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.0844 1 1000 
 Water 43.6 360 1000 
 Soil 56.2 720 1000 
 Sediment 0.0807 3.24e+003 0 
 Persistence Time: 415 hr




 

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