ChemSpider 2D Image | N-(4,6-Dimethylpyrimidin-2-yl)-2-isonicotinoylhydrazinecarboximidamide | C13H15N7O

N-(4,6-Dimethylpyrimidin-2-yl)-2-isonicotinoylhydrazinecarboximidamide

  • Molecular FormulaC13H15N7O
  • Average mass285.305 Da
  • Monoisotopic mass285.133820 Da
  • ChemSpider ID2390436

More details:

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

4-Pyridinecarboxylic acid, 2-[[(4,6-dimethyl-2-pyrimidinyl)amino]iminomethyl]hydrazide
4-Pyridinecarboxylic acid, 2-[amino[(4,6-dimethyl-2-pyrimidinyl)imino]methyl]hydrazide [ACD/Index Name]
N'-(4,6-Dimethyl-2-pyrimidinyl)-2-isonicotinoylhydrazincarboximidamid [German] [ACD/IUPAC Name]
N'-(4,6-Dimethyl-2-pyrimidinyl)-2-isonicotinoylhydrazinecarboximidamide [ACD/IUPAC Name]
N'-(4,6-Diméthyl-2-pyrimidinyl)-2-isonicotinoylhydrazinecarboximidamide [French] [ACD/IUPAC Name]
N-(4,6-Dimethylpyrimidin-2-yl)-2-isonicotinoylhydrazinecarboximidamide
1-(4,6-DIMETHYLPYRIMIDIN-2-YL)-3-(PYRIDINE-4-CARBONYLAMINO)GUANIDINE
330827-02-6 [RN]
N-({[(4,6-dimethylpyrimidin-2-yl)amino]iminomethyl}amino)-4-pyridylcarboxamide
N-(4,6-dimethylpyrimidin-2-yl)-2-(pyridin-4-ylcarbonyl)hydrazinecarboximidamide

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

BAS 02101577 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.685
    Molar Refractivity: 78.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.06
    ACD/LogD (pH 5.5): -0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 23.44
    ACD/LogD (pH 7.4): -0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 23.59
    Polar Surface Area: 118 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 205.5±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) =  -1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-010  (Modified Grain method)
    Subcooled liquid VP: 3.53E-008 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):  1.263e+004
       log Kow used: -1.45 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.45  (KowWin est)
  Log Kaw used:  -20.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5665
   Biowin2 (Non-Linear Model)     :   0.1785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2048  (months      )
   Biowin4 (Primary Survey Model) :   3.2803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4191
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2565
 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):  4.71E-006 Pa (3.53E-008 mm Hg)
  Log Koa (Koawin est  ): 19.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.637 
       Octanol/air (Koa) model:  7.13E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0960 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3543
      Log Koc:  3.549 

 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: -1.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.308E+019  hours   (1.378E+018 days)
    Half-Life from Model Lake : 3.608E+020  hours   (1.503E+019 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       1.25e-014       2.82         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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