ChemSpider 2D Image | 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methyl-4-nitrophenyl)guanidine | C14H16N6O2

1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methyl-4-nitrophenyl)guanidine

  • Molecular FormulaC14H16N6O2
  • Average mass300.316 Da
  • Monoisotopic mass300.133484 Da
  • ChemSpider ID2148940

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

1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methyl-4-nitrophenyl)guanidine
2-(4,6-Dimethyl-2-pyrimidinyl)-1-(2-methyl-4-nitrophenyl)guanidin [German] [ACD/IUPAC Name]
2-(4,6-Dimethyl-2-pyrimidinyl)-1-(2-methyl-4-nitrophenyl)guanidine [ACD/IUPAC Name]
2-(4,6-Diméthyl-2-pyrimidinyl)-1-(2-méthyl-4-nitrophényl)guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-(4,6-dimethyl-2-pyrimidinyl)-N-(2-methyl-4-nitrophenyl)- [ACD/Index Name]
Guanidine, N-(4,6-dimethyl-2-pyrimidinyl)-N'-(2-methyl-4-nitrophenyl)-
(4,6-dimethylpyrimidin-2-yl){imino[(2-methyl-4-nitrophenyl)amino]methyl}amine
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methyl-4-nitrophenyl)guanidine
332144-43-1 [RN]
N-(4,6-dimethyl-2-pyrimidinyl)-N'-(2-methyl-4-nitrophenyl)guanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01173949 [DBID]
BIM-0049445.P001 [DBID]
CBMicro_049587 [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: 529.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.3±32.9 °C
    Index of Refraction: 1.662
    Molar Refractivity: 81.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.33
    ACD/KOC (pH 5.5): 351.85
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.33
    ACD/KOC (pH 7.4): 351.85
    Polar Surface Area: 122 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 219.4±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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-016  (Modified Grain method)
    Subcooled liquid VP: 7.7E-014 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):  1.261e+005
       log Kow used: -0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3179e+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 :   5.66E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.911E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -24.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5344
   Biowin2 (Non-Linear Model)     :   0.1906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1738  (months      )
   Biowin4 (Primary Survey Model) :   3.0990  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1940
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3765
 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):  1.03E-011 Pa (7.7E-014 mm Hg)
  Log Koa (Koawin est  ): 24.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E+005 
       Octanol/air (Koa) model:  1.04E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5747 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.362E+004
      Log Koc:  4.134 

 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: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.796E+023  hours   (7.482E+021 days)
    Half-Life from Model Lake : 1.959E+024  hours   (8.162E+022 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       1.37e-012       7.65         1000       
   Water     48.8            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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