ChemSpider 2D Image | N~2~-(2,5-Dimethoxyphenyl)-6-(2,6-dimethyl-4-morpholinyl)-5-nitro-2,4-pyrimidinediamine | C18H24N6O5

N2-(2,5-Dimethoxyphenyl)-6-(2,6-dimethyl-4-morpholinyl)-5-nitro-2,4-pyrimidinediamine

  • Molecular FormulaC18H24N6O5
  • Average mass404.420 Da
  • Monoisotopic mass404.180817 Da
  • ChemSpider ID3215663

More details:

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

2,4-Pyrimidinediamine, N2-(2,5-dimethoxyphenyl)-6-(2,6-dimethyl-4-morpholinyl)-5-nitro- [ACD/Index Name]
N2-(2,5-Dimethoxyphenyl)-6-(2,6-dimethyl-4-morpholinyl)-5-nitro-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
N2-(2,5-Dimethoxyphenyl)-6-(2,6-dimethyl-4-morpholinyl)-5-nitro-2,4-pyrimidinediamine [ACD/IUPAC Name]
N2-(2,5-Diméthoxyphényl)-6-(2,6-diméthyl-4-morpholinyl)-5-nitro-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
N2-(2,5-dimethoxyphenyl)-6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidine-2,4-diamine
(2Z)-2-[(2,5-dimethoxyphenyl)imino]-6-(2,6-dimethylmorpholin-4-yl)-5-nitro-1,2-dihydropyrimidin-4-amine
[4-amino-6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-2-yl](2,5-dimethoxyphenyl)amine
2-N-(2,5-dimethoxyphenyl)-6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidine-2,4-diamine
714935-63-4 [RN]
N*2*-(2,5-Dimethoxy-phenyl)-6-(2,6-dimethyl-morpholin-4-yl)-5-nitro-pyrimidine-2,4-diamine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 655.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.0±34.3 °C
    Index of Refraction: 1.614
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.31
    ACD/KOC (pH 5.5): 851.58
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.87
    ACD/KOC (pH 7.4): 857.06
    Polar Surface Area: 141 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 307.3±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-012  (Modified Grain method)
    Subcooled liquid VP: 1.59E-009 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):  15.43
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.969E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -13.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5063
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4862  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5963
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6754
 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):  2.12E-007 Pa (1.59E-009 mm Hg)
  Log Koa (Koawin est  ): 16.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  3.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.4734 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 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    :  626.6
      Log Koc:  2.797 

 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 = 1.347 (BCF = 22.23)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+012  hours   (5.421E+010 days)
    Half-Life from Model Lake : 1.419E+013  hours   (5.914E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       2.02e-006       1.02         1000       
   Water     9.98            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  0.126           3.89e+004    0          
     Persistence Time: 5.32e+003 hr

    Click to predict properties on the Chemicalize site


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