2,6-diformylpyridine C7H5NO2 structure

C7H5NO2 structure
Molecular Formula C7H5NO2
Average mass 135.120 Da
Density 1.3±0.1 g/cm3
Boiling Point 221.4±0.0 °C at 760 mmHg
Flash Point 102.8±29.6 °C
Molar Refractivity 37.8±0.3 cm3
Polarizability 15.0±0.5 10-24cm3
Surface Tension 57.2±3.0 dyne/cm
Molar Volume 106.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-13610]
    • Safety:

      20/21/22 Novochemy
      [NC-13610]
      20/21/36/37/39 Novochemy
      [NC-13610]
      GHS07; GHS09 Novochemy
      [NC-13610]
      H304; H332; H403 Novochemy
      [NC-13610]
      Harmful SynQuest 4H15-1-0Q
      IRRITANT Matrix Scientific 081625
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-13610]
      R22 Novochemy
      [NC-13610]
      Warning Novochemy
      [NC-13610]
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 221.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 102.8±29.6 °C
Index of Refraction: 1.633
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.54
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.54
Polar Surface Area: 47 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 106.0±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) = 0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 257.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 54.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00994 (Modified Grain method)
 Subcooled liquid VP: 0.0185 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): 5.483e+004
 log Kow used: 0.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.38E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.223E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.24 (KowWin est)
 Log Kaw used: -8.747 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.987
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0979
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7310 (weeks-months)
 Biowin4 (Primary Survey Model) : 4.0273 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1241
 Biowin6 (MITI Non-Linear Model): 0.9822
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.4360
 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): 2.47 Pa (0.0185 mm Hg)
 Log Koa (Koawin est ): 8.987
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.22E-006 
 Octanol/air (Koa) model: 0.000238 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.39E-005 
 Mackay model : 9.73E-005 
 Octanol/air (Koa) model: 0.0187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.8512 E-12 cm3/molecule-sec
 Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.792 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.06E-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: 0.24 (estimated)

 Volatilization from Water:
 Henry LC: 4.38E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.554E+007 hours (6.474E+005 days)
 Half-Life from Model Lake : 1.695E+008 hours (7.063E+006 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 0.000604 7.58 1000 
 Water 45.3 900 1000 
 Soil 54.6 1.8e+003 1000 
 Sediment 0.0884 8.1e+003 0 
 Persistence Time: 987 hr




 

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