ChemSpider 2D Image | N-Benzyl-5-nitro-N-phenyl-4,6-pyrimidinediamine | C17H15N5O2

N-Benzyl-5-nitro-N-phenyl-4,6-pyrimidinediamine

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID2232106

More details:






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

4,6-Pyrimidinediamine, 5-nitro-N4-phenyl-N4-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-5-nitro-N-phenyl-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
N-Benzyl-5-nitro-N-phenyl-4,6-pyrimidinediamine [ACD/IUPAC Name]
N-Benzyl-5-nitro-N-phényl-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
450345-59-2 [RN]
4-N-benzyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
N4-benzyl-5-nitro-N4-phenylpyrimidine-4,6-diamine
N-benzyl-5-nitro-N-phenylpyrimidine-4,6-diamine
N-Benzyl-5-nitro-N-phenyl-pyrimidine-4,6-diamine

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

EU-0062363 [DBID]
ZINC03912609 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 576.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.3±30.1 °C
    Index of Refraction: 1.708
    Molar Refractivity: 91.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1121.65
    ACD/KOC (pH 5.5): 5302.76
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1123.30
    ACD/KOC (pH 7.4): 5310.57
    Polar Surface Area: 101 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 72.1±3.0 dyne/cm
    Molar Volume: 235.3±3.0 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) =  -0.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  646.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  280.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.58E-018  (Modified Grain method)
        Subcooled liquid VP: 5.1E-015 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):  1.827e+004
           log Kow used: -0.36 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1176.7 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.63E-025  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.760E-022 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.36  (KowWin est)
      Log Kaw used:  -22.829  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.469
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4113
       Biowin2 (Non-Linear Model)     :   0.1091
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1411  (months      )
       Biowin4 (Primary Survey Model) :   2.9961  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4639
       Biowin6 (MITI Non-Linear Model):   0.0006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5750
     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):  6.8E-013 Pa (5.1E-015 mm Hg)
      Log Koa (Koawin est  ): 22.469
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.41E+006 
           Octanol/air (Koa) model:  7.23E+009 
       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 = 160.2180 E-12 cm3/molecule-sec
          Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.801 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    :  9.11E+004
          Log Koc:  4.960 
    
     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: -0.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.63E-025 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.896E+021  hours   (1.207E+020 days)
        Half-Life from Model Lake : 3.159E+022  hours   (1.316E+021 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       1.48e-009       1.6          1000       
       Water     49.2            1.44e+003    1000       
       Soil      50.7            2.88e+003    1000       
       Sediment  0.096           1.3e+004     0          
         Persistence Time: 1.18e+003 hr
    
    
    
    
                        

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