ChemSpider 2D Image | 2-(2,6-Dimethyl-4-morpholinyl)-N-(4-methoxyphenyl)-5-nitro-4,6-pyrimidinediamine | C17H22N6O4

2-(2,6-Dimethyl-4-morpholinyl)-N-(4-methoxyphenyl)-5-nitro-4,6-pyrimidinediamine

  • Molecular FormulaC17H22N6O4
  • Average mass374.394 Da
  • Monoisotopic mass374.170258 Da
  • ChemSpider ID3028530

More details:






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

2-(2,6-Dimethyl-4-morpholinyl)-N-(4-methoxyphenyl)-5-nitro-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
2-(2,6-Dimethyl-4-morpholinyl)-N-(4-methoxyphenyl)-5-nitro-4,6-pyrimidinediamine [ACD/IUPAC Name]
2-(2,6-Diméthyl-4-morpholinyl)-N-(4-méthoxyphényl)-5-nitro-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
2-(2,6-dimethylmorpholin-4-yl)-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
4,6-Pyrimidinediamine, 2-(2,6-dimethyl-4-morpholinyl)-N4-(4-methoxyphenyl)-5-nitro- [ACD/Index Name]
[6-amino-2-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl](4-methoxyphenyl)amine
2-(2,6-dimethylmorpholin-4-yl)-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
2-(2,6-Dimethyl-morpholin-4-yl)-N-(4-methoxy-phenyl)-5-nitro-pyrimidine-4,6-diamine
840458-86-8 [RN]
c17h22n6o4

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

Density: 1.3±0.1 g/cm3
Boiling Point: 598.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 315.4±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1334.23
ACD/KOC (pH 5.5): 5974.14
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1359.70
ACD/KOC (pH 7.4): 6088.19
Polar Surface Area: 131 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 283.3±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-011  (Modified Grain method)
    Subcooled liquid VP: 6.42E-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):  109.7
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.120E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -12.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6239
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6107  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7618  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6944
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8693
 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):  8.56E-007 Pa (6.42E-009 mm Hg)
  Log Koa (Koawin est  ): 14.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5 
       Octanol/air (Koa) model:  29.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.6439 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  862.4
      Log Koc:  2.936 

 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 = 0.746 (BCF = 5.568)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.404E+010  hours   (3.085E+009 days)
    Half-Life from Model Lake : 8.078E+011  hours   (3.366E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.58e-005       1.02         1000       
   Water     26.7            4.32e+003    1000       
   Soil      73.2            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.71e+003 hr




                    

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