ChemSpider 2D Image | 1-(4,6-Dimethyl-2-pyrimidinyl)-2-(3-pyridinylmethyl)guanidine | C13H16N6

1-(4,6-Dimethyl-2-pyrimidinyl)-2-(3-pyridinylmethyl)guanidine

  • Molecular FormulaC13H16N6
  • Average mass256.306 Da
  • Monoisotopic mass256.143646 Da
  • ChemSpider ID1655005

More details:

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

1-(4,6-Dimethyl-2-pyrimidinyl)-2-(3-pyridinylmethyl)guanidin [German] [ACD/IUPAC Name]
1-(4,6-Dimethyl-2-pyrimidinyl)-2-(3-pyridinylmethyl)guanidine [ACD/IUPAC Name]
1-(4,6-Diméthyl-2-pyrimidinyl)-2-(3-pyridinylméthyl)guanidine [French] [ACD/IUPAC Name]
675153-67-0 [RN]
guanidine, N''-(4,6-dimethyl-2-pyrimidinyl)-N-(3-pyridinylmethyl)-
guanidine, N-(4,6-dimethyl-2-pyrimidinyl)-N'-(3-pyridinylmethyl)-
Guanidine, N-(4,6-dimethyl-2-pyrimidinyl)-N''-(3-pyridinylmethyl)- [ACD/Index Name]
N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)guanidine
N-(4,6-dimethylpyrimidin-2-yl)-N'-[(pyridin-3-yl)methyl]guanidine
[(1E)-1-amino-2-(4,6-dimethylpyrimidin-2-yl)-2-azavinyl](3-pyridylmethyl)amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 482.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.6±29.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 74.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 2.89
    ACD/KOC (pH 5.5): 67.00
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 4.16
    ACD/KOC (pH 7.4): 96.48
    Polar Surface Area: 89 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 203.5±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-007  (Modified Grain method)
    Subcooled liquid VP: 8.57E-006 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):  1.014e+005
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -12.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3465
   Biowin2 (Non-Linear Model)     :   0.0464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1339  (months      )
   Biowin4 (Primary Survey Model) :   3.2138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1733
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0287
 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):  0.00114 Pa (8.57E-006 mm Hg)
  Log Koa (Koawin est  ): 13.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00263 
       Octanol/air (Koa) model:  4.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0866 
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4186 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3077
      Log Koc:  3.488 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.337E+011  hours   (5.571E+009 days)
    Half-Life from Model Lake : 1.459E+012  hours   (6.078E+010 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       8.66e-008       4.47         1000       
   Water     45.8            1.44e+003    1000       
   Soil      54.1            2.88e+003    1000       
   Sediment  0.0939          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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