3-Cyano-2,6-dihydroxy-4-methylpyridine C7H6N2O2 structure

C7H6N2O2 structure
Molecular Formula C7H6N2O2
Average mass 150.135 Da
Density 1.4±0.1 g/cm3
Boiling Point 339.0±42.0 °C at 760 mmHg
Flash Point 158.8±27.9 °C
Molar Refractivity 36.8±0.4 cm3
Polarizability 14.6±0.5 10-24cm3
Surface Tension 62.3±5.0 dyne/cm
Molar Volume 108.4±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Solid Novochemy
      [NC-13628]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-13628]
      36/37/38 Novochemy
      [NC-13628]
      GHS07; GHS09 Novochemy
      [NC-13628]
      H332; H403 Novochemy
      [NC-13628]
      IRRITANT Matrix Scientific 044572
      P309+P311; P211; P242 Novochemy
      [NC-13628]
      R52/53 Novochemy
      [NC-13628]
      Warning Novochemy
      [NC-13628]
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 339.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.5±6.0 kJ/mol
Flash Point: 158.8±27.9 °C
Index of Refraction: 1.594
Molar Refractivity: 36.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.45
ACD/LogD (pH 7.4): -2.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 108.4±5.0 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) = -1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 394.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 155.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.23E-008 (Modified Grain method)
 Subcooled liquid VP: 2.61E-007 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): 3.976e+004
 log Kow used: -1.52 (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:
 Allylic/Vinyl Nitriles
 Acrylamides
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.30E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.111E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.52 (KowWin est)
 Log Kaw used: -11.027 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.507
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.3519
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8908 (weeks )
 Biowin4 (Primary Survey Model) : 3.9008 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6315
 Biowin6 (MITI Non-Linear Model): 0.5898
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2479
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.48E-005 Pa (2.61E-007 mm Hg)
 Log Koa (Koawin est ): 9.507
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0862 
 Octanol/air (Koa) model: 0.000789 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.757 
 Mackay model : 0.873 
 Octanol/air (Koa) model: 0.0594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.3520 E-12 cm3/molecule-sec
 Half-Life = 0.697 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.361 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.263250 E-17 cm3/molecule-sec
 Half-Life = 4.353 Days (at 7E11 mol/cm3)
 Half-Life = 104.479 Hrs
 Fraction sorbed to airborne particulates (phi): 0.815 (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: -1.52 (estimated)

 Volatilization from Water:
 Henry LC: 2.3E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.119E+009 hours (1.3E+008 days)
 Half-Life from Model Lake : 3.403E+010 hours (1.418E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 2.59e-005 14.4 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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