ChemSpider 2D Image | N-Benzyl-5-nitro-4,6-pyrimidinediamine | C11H11N5O2

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

  • Molecular FormulaC11H11N5O2
  • Average mass245.237 Da
  • Monoisotopic mass245.091278 Da
  • ChemSpider ID2565025

More details:

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

4,6-Pyrimidinediamine, 5-nitro-N4-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-5-nitro-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
N-Benzyl-5-nitro-4,6-pyrimidinediamine [ACD/IUPAC Name]
N-Benzyl-5-nitro-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
N-benzyl-5-nitropyrimidine-4,6-diamine
(6-amino-5-nitropyrimidin-4-yl)benzylamine
(6-amino-5-nitro-pyrimidin-4-yl)-benzyl-amine
23120-18-5 [RN]
4-amino-6-(benzylamino)-5-nitropyrimidine
4-N-benzyl-5-nitropyrimidine-4,6-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1080/0050712 [DBID]
AG-690/33046035 [DBID]
MLS000698826 [DBID]
SMR000226245 [DBID]
ZINC04224498 [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: 493.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.4±28.7 °C
    Index of Refraction: 1.721
    Molar Refractivity: 67.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 69.22
    ACD/KOC (pH 5.5): 722.20
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 69.33
    ACD/KOC (pH 7.4): 723.38
    Polar Surface Area: 110 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 79.4±3.0 dyne/cm
    Molar Volume: 170.2±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) =  -2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-015  (Modified Grain method)
    Subcooled liquid VP: 1.09E-012 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):  1e+006
       log Kow used: -2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.32  (KowWin est)
  Log Kaw used:  -23.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2909
   Biowin2 (Non-Linear Model)     :   0.0757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4071  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3515
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5190
 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):  1.45E-010 Pa (1.09E-012 mm Hg)
  Log Koa (Koawin est  ): 21.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+004 
       Octanol/air (Koa) model:  4.07E+008 
   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 =  13.6633 E-12 cm3/molecule-sec
      Half-Life =     0.783 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.394 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    :  2363
      Log Koc:  3.373 

 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: -2.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.303E+022  hours   (5.43E+020 days)
    Half-Life from Model Lake : 1.422E+023  hours   (5.924E+021 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       1.33e-012       18.8         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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