ChemSpider 2D Image | N,6-Dimethyl-2-(4-morpholinyl)-5-nitro-4-pyrimidinamine | C10H15N5O3

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

  • Molecular FormulaC10H15N5O3
  • Average mass253.258 Da
  • Monoisotopic mass253.117493 Da
  • ChemSpider ID2187331

More details:






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

4-Pyrimidinamine, N,6-dimethyl-2-(4-morpholinyl)-5-nitro- [ACD/Index Name]
N,6-Dimethyl-2-(4-morpholinyl)-5-nitro-4-pyrimidinamin [German] [ACD/IUPAC Name]
N,6-Dimethyl-2-(4-morpholinyl)-5-nitro-4-pyrimidinamine [ACD/IUPAC Name]
N,6-Diméthyl-2-(4-morpholinyl)-5-nitro-4-pyrimidinamine [French] [ACD/IUPAC Name]
N,6-dimethyl-2-(morpholin-4-yl)-5-nitropyrimidin-4-amine
57880-53-2 [RN]
AB00118933-01
AC1MF4IL
AGN-PC-0KMNG1
AKOS005624537
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04426766 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 482.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.3±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 65.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 11.87
    ACD/KOC (pH 5.5): 149.07
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.20
    ACD/KOC (pH 7.4): 442.03
    Polar Surface Area: 96 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 186.8±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) =  1.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  381.19  (Adapted Stein & Brown method)
        Melting Pt (deg C):  157.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.06E-006  (Modified Grain method)
        Subcooled liquid VP: 2.37E-005 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):  2316
           log Kow used: 1.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11140 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.34E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.525E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.16  (KowWin est)
      Log Kaw used:  -8.467  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.627
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.4098
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9966  (months      )
       Biowin4 (Primary Survey Model) :   2.8993  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3492
       Biowin6 (MITI Non-Linear Model):   0.0003
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.9193
     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):  0.00316 Pa (2.37E-005 mm Hg)
      Log Koa (Koawin est  ): 9.627
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000949 
           Octanol/air (Koa) model:  0.00104 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0332 
           Mackay model           :  0.0706 
           Octanol/air (Koa) model:  0.0768 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 199.6178 E-12 cm3/molecule-sec
          Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.643 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0519 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  15.91
          Log Koc:  1.202 
    
     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 = 0.194 (BCF = 1.562)
           log Kow used: 1.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.117E+007  hours   (4.655E+005 days)
        Half-Life from Model Lake : 1.219E+008  hours   (5.078E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  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       0.000878        1.29         1000       
       Water     41.1            1.44e+003    1000       
       Soil      58.8            2.88e+003    1000       
       Sediment  0.0916          1.3e+004     0          
         Persistence Time: 1.32e+003 hr
    
    
    
    
                        

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