ChemSpider 2D Image | N,N'-Bis(4-ethoxybenzyl)-5-nitro-4,6-pyrimidinediamine | C22H25N5O4

N,N'-Bis(4-ethoxybenzyl)-5-nitro-4,6-pyrimidinediamine

  • Molecular FormulaC22H25N5O4
  • Average mass423.465 Da
  • Monoisotopic mass423.190643 Da
  • ChemSpider ID2176173

More details:

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

4,6-Pyrimidinediamine, N4,N6-bis[(4-ethoxyphenyl)methyl]-5-nitro- [ACD/Index Name]
N,N'-Bis(4-ethoxybenzyl)-5-nitro-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
N,N'-Bis(4-ethoxybenzyl)-5-nitro-4,6-pyrimidinediamine [ACD/IUPAC Name]
N,N'-Bis(4-éthoxybenzyl)-5-nitro-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
N,N'-bis(4-ethoxybenzyl)-5-nitropyrimidine-4,6-diamine
325957-66-2 [RN]
4-N,6-N-bis[(4-ethoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
N,N'-Bis-(4-ethoxy-benzyl)-5-nitro-pyrimidine-4,6-diamine

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

BAS 00328042 [DBID]
ZINC04596861 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 629.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.3±31.5 °C
    Index of Refraction: 1.648
    Molar Refractivity: 119.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.82
    ACD/LogD (pH 5.5): 6.17
    ACD/BCF (pH 5.5): 28935.44
    ACD/KOC (pH 5.5): 54313.24
    ACD/LogD (pH 7.4): 6.17
    ACD/BCF (pH 7.4): 28974.96
    ACD/KOC (pH 7.4): 54387.42
    Polar Surface Area: 114 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 329.1±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-012  (Modified Grain method)
    Subcooled liquid VP: 8.82E-010 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):  2.01
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24448 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -14.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0372
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7076  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5980
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5583
 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):  1.18E-007 Pa (8.82E-010 mm Hg)
  Log Koa (Koawin est  ): 17.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.5 
       Octanol/air (Koa) model:  1.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1706 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.552E+004
      Log Koc:  4.744 

 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 = 2.038 (BCF = 109.1)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.059E+012  hours   (3.775E+011 days)
    Half-Life from Model Lake : 9.883E+013  hours   (4.118E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       3.81e-007       3.12         1000       
   Water     4.68            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.602           3.89e+004    0          
     Persistence Time: 7.66e+003 hr

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