ChemSpider 2D Image | MFCD01912558 | C13H18N4O3

MFCD01912558

  • Molecular FormulaC13H18N4O3
  • Average mass278.307 Da
  • Monoisotopic mass278.137878 Da
  • ChemSpider ID634615

More details:

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

4,6-Di(4-morpholinyl)-5-pyrimidincarbaldehyd [German] [ACD/IUPAC Name]
4,6-Di(4-morpholinyl)-5-pyrimidinecarbaldehyde [ACD/IUPAC Name]
4,6-Di(4-morpholinyl)-5-pyrimidinecarbaldéhyde [French] [ACD/IUPAC Name]
4,6-Di(morpholin-4-yl)pyrimidine-5-carbaldehyde
5-Pyrimidinecarboxaldehyde, 4,6-di-4-morpholinyl- [ACD/Index Name]
MFCD01912558
304864-80-0 [RN]
4,6-bis(morpholin-4-yl)pyrimidine-5-carbaldehyde
4,6-dimorpholin-4-ylpyrimidine-5-carbaldehyde
4,6-dimorpholinopyrimidine-5-carbaldehyde

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

ZINC00135136 [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: 539.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.0±30.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 72.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.38
    ACD/LogD (pH 5.5): -1.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.64
    Polar Surface Area: 68 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 214.2±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) =  -0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-007  (Modified Grain method)
    Subcooled liquid VP: 6.33E-006 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):  7.317e+004
       log Kow used: -0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.76  (KowWin est)
  Log Kaw used:  -14.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2056
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0795  (months      )
   Biowin4 (Primary Survey Model) :   3.0474  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2949
   Biowin6 (MITI Non-Linear Model):   0.0662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7611
 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):  0.000844 Pa (6.33E-006 mm Hg)
  Log Koa (Koawin est  ): 13.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00355 
       Octanol/air (Koa) model:  12.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.8291 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+013  hours   (4.716E+011 days)
    Half-Life from Model Lake : 1.235E+014  hours   (5.145E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.17e-009       1.54         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement