ChemSpider 2D Image | 4-(Diethylamino)-6-(4-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile | C22H22N4O

4-(Diethylamino)-6-(4-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile

  • Molecular FormulaC22H22N4O
  • Average mass358.436 Da
  • Monoisotopic mass358.179352 Da
  • ChemSpider ID2515436

More details:

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

338395-08-7 [RN]
4-(Diethylamino)-6-(4-methoxyphenyl)-2-phenyl-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
4-(Diethylamino)-6-(4-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
4-(Diéthylamino)-6-(4-méthoxyphényl)-2-phényl-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 4-(diethylamino)-6-(4-methoxyphenyl)-2-phenyl- [ACD/Index Name]
4-(diethylamino)-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile
MFCD00139754 [MDL number]

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

Bionet1_000269 [DBID]
CDS1_001245 [DBID]
DivK1c_002285 [DBID]
ZINC03041134 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 488.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.3±28.7 °C
    Index of Refraction: 1.623
    Molar Refractivity: 105.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2035.94
    ACD/KOC (pH 5.5): 8124.74
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2039.23
    ACD/KOC (pH 7.4): 8137.87
    Polar Surface Area: 62 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 60.7±5.0 dyne/cm
    Molar Volume: 297.9±5.0 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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-011  (Modified Grain method)
    Subcooled liquid VP: 7.6E-009 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):  0.2352
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -10.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9386
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0338  (months      )
   Biowin4 (Primary Survey Model) :   3.0594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0018
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8882
 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):  1.01E-006 Pa (7.6E-009 mm Hg)
  Log Koa (Koawin est  ): 15.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96 
       Octanol/air (Koa) model:  1.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7815 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.958E+004
      Log Koc:  4.292 

 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 = 3.001 (BCF = 1002)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.016E+009  hours   (1.673E+008 days)
    Half-Life from Model Lake : 4.381E+010  hours   (1.826E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.000196        5.86         1000       
   Water     6.84            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  13.7            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

    Click to predict properties on the Chemicalize site


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