ChemSpider 2D Image | 4-(4-Chlorophenyl)-6-(dimethylamino)-2-phenyl-5-pyrimidinecarbonitrile | C19H15ClN4

4-(4-Chlorophenyl)-6-(dimethylamino)-2-phenyl-5-pyrimidinecarbonitrile

  • Molecular FormulaC19H15ClN4
  • Average mass334.802 Da
  • Monoisotopic mass334.098511 Da
  • ChemSpider ID1221778

More details:

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

4-(4-Chlorophenyl)-6-(dimethylamino)-2-phenyl-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
4-(4-Chlorophényl)-6-(diméthylamino)-2-phényl-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
4-(4-Chlorphenyl)-6-(dimethylamino)-2-phenyl-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 4-(4-chlorophenyl)-6-(dimethylamino)-2-phenyl- [ACD/Index Name]
320417-50-3 [RN]
4-(4-chlorophenyl)-6-(dimethylamino)-2-phenylpyrimidine-5-carbonitrile
4-(4-chlorophenyl)-6-(dimethylamino)-2-phenyl-pyrimidine-5-carbonitrile
MFCD00139446 [MDL number]

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

MLS000539501 [DBID]
SMR000125159 [DBID]
ZINC01393383 [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: 458.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.9±28.7 °C
    Index of Refraction: 1.663
    Molar Refractivity: 94.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1842.96
    ACD/KOC (pH 5.5): 7567.82
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1844.17
    ACD/KOC (pH 7.4): 7572.80
    Polar Surface Area: 53 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 67.6±5.0 dyne/cm
    Molar Volume: 254.6±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-010  (Modified Grain method)
    Subcooled liquid VP: 3.94E-008 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):  0.7435
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.554E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6356
   Biowin2 (Non-Linear Model)     :   0.6128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9375  (months      )
   Biowin4 (Primary Survey Model) :   2.8510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2161
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4409
 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):  5.25E-006 Pa (3.94E-008 mm Hg)
  Log Koa (Koawin est  ): 14.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  75.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0169 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.193E+004
      Log Koc:  4.077 

 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 = 2.679 (BCF = 477)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.466E+008  hours   (2.277E+007 days)
    Half-Life from Model Lake : 5.963E+009  hours   (2.484E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.000282        11.2         1000       
   Water     7.9             1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  6.04            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

    Click to predict properties on the Chemicalize site


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