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Search term: MF = 'C_{16}H_{19}N_{5}O_{3}'
ChemSpider 2D Image | N-Benzyl-6-methyl-2-(4-morpholinyl)-5-nitro-4-pyrimidinamine | C16H19N5O3

N-Benzyl-6-methyl-2-(4-morpholinyl)-5-nitro-4-pyrimidinamine

  • Molecular FormulaC16H19N5O3
  • Average mass329.354 Da
  • Monoisotopic mass329.148804 Da
  • ChemSpider ID2186751

More details:

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

4-Pyrimidinamine, 6-methyl-2-(4-morpholinyl)-5-nitro-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-6-methyl-2-(4-morpholinyl)-5-nitro-4-pyrimidinamin [German] [ACD/IUPAC Name]
N-Benzyl-6-methyl-2-(4-morpholinyl)-5-nitro-4-pyrimidinamine [ACD/IUPAC Name]
N-Benzyl-6-méthyl-2-(4-morpholinyl)-5-nitro-4-pyrimidinamine [French] [ACD/IUPAC Name]
N-benzyl-6-methyl-2-(morpholin-4-yl)-5-nitropyrimidin-4-amine
380588-82-9 [RN]
AC1MF369
AGN-PC-0KMNA1
AKOS001643044
Benzyl-(6-methyl-2-morpholin-4-yl-5-nitro-pyrimidin-4-yl)-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_009303 [DBID]
ZINC04170760 [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: 554.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.3±32.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 89.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 219.51
    ACD/KOC (pH 5.5): 1246.89
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 576.50
    ACD/KOC (pH 7.4): 3274.77
    Polar Surface Area: 96 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 67.0±3.0 dyne/cm
    Molar Volume: 247.5±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-009  (Modified Grain method)
    Subcooled liquid VP: 2.04E-007 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):  52.78
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.627E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -9.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3179
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8505  (months      )
   Biowin4 (Primary Survey Model) :   2.7944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5906
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1060
 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):  2.72E-005 Pa (2.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.8843 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  640
      Log Koc:  2.806 

 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 = 1.278 (BCF = 18.95)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.579E+008  hours   (6.578E+006 days)
    Half-Life from Model Lake : 1.722E+009  hours   (7.176E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000251        1.21         1000       
   Water     13.9            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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