ChemSpider 2D Image | N-[6-(4-Morpholinyl)-4-pyrimidinyl]benzamide | C15H16N4O2

N-[6-(4-Morpholinyl)-4-pyrimidinyl]benzamide

  • Molecular FormulaC15H16N4O2
  • Average mass284.313 Da
  • Monoisotopic mass284.127319 Da
  • ChemSpider ID620718

More details:






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

Benzamide, N-[6-(4-morpholinyl)-4-pyrimidinyl]- [ACD/Index Name]
N-[6-(4-Morpholinyl)-4-pyrimidinyl]benzamid [German] [ACD/IUPAC Name]
N-[6-(4-Morpholinyl)-4-pyrimidinyl]benzamide [ACD/IUPAC Name]
N-[6-(4-Morpholinyl)-4-pyrimidinyl]benzamide [French] [ACD/IUPAC Name]
N-(6-morpholin-4-ylpyrimidin-4-yl)benzamide
N-(6-morpholinopyrimidin-4-yl)benzamide
N-[6-(MORPHOLIN-4-YL)PYRIMIDIN-4-YL]BENZAMIDE

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

IFLab1_000962 [DBID]
MLS000082202 [DBID]
SMR000061533 [DBID]
ZINC00103586 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 420.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.1±28.7 °C
Index of Refraction: 1.643
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 5.70
ACD/KOC (pH 5.5): 102.70
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.05
ACD/KOC (pH 7.4): 180.95
Polar Surface Area: 67 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 218.1±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  1353
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.309E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -14.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3978
   Biowin2 (Non-Linear Model)     :   0.1006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0460
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9938
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 15.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  1.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.6814 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.66
      Log Koc:  1.660 

 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 = 0.245 (BCF = 1.76)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.369E+013  hours   (5.705E+011 days)
    Half-Life from Model Lake : 1.494E+014  hours   (6.224E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  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       8.69e-009       1.38         1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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