ChemSpider 2D Image | (E)-Pyrimidine-4-carbaldehyde oxime | C5H5N3O

(E)-Pyrimidine-4-carbaldehyde oxime

  • Molecular FormulaC5H5N3O
  • Average mass123.113 Da
  • Monoisotopic mass123.043259 Da
  • ChemSpider ID10718684

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-Hydroxy-1-(4-pyrimidinyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-Hydroxy-1-(4-pyrimidinyl)methanimine [ACD/IUPAC Name]
(E)-N-Hydroxy-1-(4-pyrimidinyl)méthanimine [French] [ACD/IUPAC Name]
(E)-Pyrimidine-4-carbaldehyde oxime
1073-65-0 [RN]
4-Pyrimidinecarboxaldehyde, oxime [ACD/Index Name]
50305-79-8 [RN]
(E)-N-(PYRIMIDIN-4-YLMETHYLIDENE)HYDROXYLAMINE
(E)-N-[(PYRIMIDIN-4-YL)METHYLIDENE]HYDROXYLAMINE
(E)-Pyrimidine-4-carbaldehydeoxime
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 251.2±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 51.6±3.0 kJ/mol
    Flash Point: 105.7±19.8 °C
    Index of Refraction: 1.607
    Molar Refractivity: 33.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.49
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.61
    ACD/KOC (pH 5.5): 48.88
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.58
    ACD/KOC (pH 7.4): 48.15
    Polar Surface Area: 58 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 95.7±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000683  (Modified Grain method)
    Subcooled liquid VP: 0.00145 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):  1.412e+005
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4212e+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 :   1.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.836E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -8.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6889
   Biowin2 (Non-Linear Model)     :   0.7791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9271  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3608
   Biowin6 (MITI Non-Linear Model):   0.3999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5829
 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):  0.193 Pa (0.00145 mm Hg)
  Log Koa (Koawin est  ): 7.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00056 
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.0016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4857 E-12 cm3/molecule-sec
      Half-Life =     4.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.5
      Log Koc:  2.015 

 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: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.349E+006  hours   (1.395E+005 days)
    Half-Life from Model Lake : 3.653E+007  hours   (1.522E+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       0.00455         103          1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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