ChemSpider 2D Image | NR9410000 | C6H6N2O

NR9410000

  • Molecular FormulaC6H6N2O
  • Average mass122.125 Da
  • Monoisotopic mass122.048012 Da
  • ChemSpider ID10302295

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-[(pyridin-4-yl)methylidene]hydroxylamine
(E)-N-Hydroxy-1-(4-pyridinyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-Hydroxy-1-(4-pyridinyl)methanimine [ACD/IUPAC Name]
(E)-N-Hydroxy-1-(4-pyridinyl)méthanimine [French] [ACD/IUPAC Name]
(E)-N-hydroxy-1-(pyridin-4-yl)methanimine
211-796-6 [EINECS]
4-PYRIDINEALDOXIME
4-Pyridinecarbaldehyde oxime
4-Pyridinecarboxaldehyde, oxime [ACD/Index Name]
4-Pyridinecarboxaldehyde, oxime, (E)-
More...

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

NSC 63847 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 233.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 94.8±19.8 °C
Index of Refraction: 1.560
Molar Refractivity: 34.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.02
ACD/KOC (pH 5.5): 55.53
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.30
ACD/KOC (pH 7.4): 62.96
Polar Surface Area: 45 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 107.0±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) =  0.68
    Log Kow (Exper. database match) =  0.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000212  (Modified Grain method)
    MP  (exp database):  130-133 deg C
    Subcooled liquid VP: 0.00238 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):  4.327e+005
       log Kow used: 0.77 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5661e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.873E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (exp database)
  Log Kaw used:  -7.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5348
   Biowin2 (Non-Linear Model)     :   0.4101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3384
   Biowin6 (MITI Non-Linear Model):   0.3281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1285
 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):  0.317 Pa (0.00238 mm Hg)
  Log Koa (Koawin est  ): 8.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-006 
       Octanol/air (Koa) model:  7.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000341 
       Mackay model           :  0.000756 
       Octanol/air (Koa) model:  0.006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8178 E-12 cm3/molecule-sec
      Half-Life =     3.796 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.5
      Log Koc:  2.280 

 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: 0.77 (expkow database)

 Volatilization from Water:
    Henry LC:  4.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.383E+006  hours   (5.761E+004 days)
    Half-Life from Model Lake : 1.508E+007  hours   (6.284E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00626         91.1         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement