ChemSpider 2D Image | 4-Dimethylaminopyridine N-Oxide | C7H10N2O

4-Dimethylaminopyridine N-Oxide

  • Molecular FormulaC7H10N2O
  • Average mass138.167 Da
  • Monoisotopic mass138.079315 Da
  • ChemSpider ID120548

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1005-31-8 [RN]
1-Oxyde de N,N-diméthyl-4-pyridinamine [French] [ACD/IUPAC Name]
4-(dimethylamino)pyridine N-oxide
4-Dimethylaminopyridine N-Oxide
4-Pyridinamine, N,N-dimethyl-, 1-oxide [ACD/Index Name]
4-Pyridinamine,N,N-dimethyl-, 1-oxide
N,N-Dimethyl-4-pyridinamin-1-oxid [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-pyridinamine 1-oxide [ACD/IUPAC Name]
N,N-Dimethyl-4-pyridinamine, 1-oxide
N,N-Dimethylpyridin-4-amine 1-oxide
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 316.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 145.2±20.4 °C
Index of Refraction: 1.520
Molar Refractivity: 40.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.64
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.00
Polar Surface Area: 29 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 36.6±7.0 dyne/cm
Molar Volume: 133.7±7.0 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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0158  (Modified Grain method)
    Subcooled liquid VP: 0.0241 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):  3.146e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5678e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.197E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4760
   Biowin2 (Non-Linear Model)     :   0.2332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2469
   Biowin6 (MITI Non-Linear Model):   0.1403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7796
 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):  3.21 Pa (0.0241 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-007 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.37E-005 
       Mackay model           :  7.47E-005 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8475 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.8
      Log Koc:  2.096 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       7511  hours   (313 days)
    Half-Life from Model Lake : 8.204E+004  hours   (3418 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.248           3.52         1000       
   Water     51.3            900          1000       
   Soil      48.3            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 622 hr




                    

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