ChemSpider 2D Image | 6-(2,6-Dimethyl-4-morpholinyl)-2-(4-morpholinyl)-5-nitro-4-pyrimidinamine | C14H22N6O4

6-(2,6-Dimethyl-4-morpholinyl)-2-(4-morpholinyl)-5-nitro-4-pyrimidinamine

  • Molecular FormulaC14H22N6O4
  • Average mass338.362 Da
  • Monoisotopic mass338.170258 Da
  • ChemSpider ID3727893

More details:

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

4-Pyrimidinamine, 6-(2,6-dimethyl-4-morpholinyl)-2-(4-morpholinyl)-5-nitro- [ACD/Index Name]
6-(2,6-Dimethyl-4-morpholinyl)-2-(4-morpholinyl)-5-nitro-4-pyrimidinamin [German] [ACD/IUPAC Name]
6-(2,6-Dimethyl-4-morpholinyl)-2-(4-morpholinyl)-5-nitro-4-pyrimidinamine [ACD/IUPAC Name]
6-(2,6-Diméthyl-4-morpholinyl)-2-(4-morpholinyl)-5-nitro-4-pyrimidinamine [French] [ACD/IUPAC Name]
6-(2,6-dimethylmorpholin-4-yl)-2-(morpholin-4-yl)-5-nitropyrimidin-4-amine
6-(2,6-dimethylmorpholin-4-yl)-2-morpholin-4-yl-5-nitropyrimidin-4-amine
714227-56-2 [RN]
AC1NCG7S
AGN-PC-0LCT3Q
AKOS005495872
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 604.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 319.1±34.3 °C
    Index of Refraction: 1.587
    Molar Refractivity: 86.3±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 7.47
    ACD/KOC (pH 5.5): 95.19
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 32.83
    ACD/KOC (pH 7.4): 418.27
    Polar Surface Area: 123 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 256.6±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 9.51E-008 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):  636.6
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.812E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -11.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0576
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6199  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5473  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6624
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1203
 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):  1.27E-005 Pa (9.51E-008 mm Hg)
  Log Koa (Koawin est  ): 12.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  0.719 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.6333 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.650 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.59
      Log Koc:  1.314 

 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 = 0.254 (BCF = 1.795)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.427E+009  hours   (3.095E+008 days)
    Half-Life from Model Lake : 8.103E+010  hours   (3.376E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.46e-005       0.788        1000       
   Water     43.2            4.32e+003    1000       
   Soil      56.7            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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