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Search term: MF = 'C_{22}H_{20}N_{4}'
ChemSpider 2D Image | 2-(3,5-Dimethyl-pyrazol-1-yl)-4-phenyl-6-p-tolyl-pyrimidine | C22H20N4

2-(3,5-Dimethyl-pyrazol-1-yl)-4-phenyl-6-p-tolyl-pyrimidine

  • Molecular FormulaC22H20N4
  • Average mass340.421 Da
  • Monoisotopic mass340.168793 Da
  • ChemSpider ID683056

More details:

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

2-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-(4-methylphenyl)-6-phenylpyrimidin [German] [ACD/IUPAC Name]
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-(4-methylphenyl)-6-phenylpyrimidine [ACD/IUPAC Name]
2-(3,5-Diméthyl-1H-pyrazol-1-yl)-4-(4-méthylphényl)-6-phénylpyrimidine [French] [ACD/IUPAC Name]
2-(3,5-Dimethyl-pyrazol-1-yl)-4-phenyl-6-p-tolyl-pyrimidine
Pyrimidine, 2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-(4-methylphenyl)-6-phenyl- [ACD/Index Name]
2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylphenyl)-6-phenylpyrimidine
300732-28-9 [RN]

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

BAS 00132453 [DBID]
CBDivE_013495 [DBID]
ZINC00275580 [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: 574.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.3±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 106.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1890.81
    ACD/KOC (pH 5.5): 7709.41
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1890.81
    ACD/KOC (pH 7.4): 7709.42
    Polar Surface Area: 44 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 43.1±7.0 dyne/cm
    Molar Volume: 294.9±7.0 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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  1.392
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.864E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -11.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8776
   Biowin2 (Non-Linear Model)     :   0.8462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2443  (months      )
   Biowin4 (Primary Survey Model) :   3.1559  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0859
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1108
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  2.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.464E+005
      Log Koc:  5.392 

 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 = 2.642 (BCF = 438.2)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.875E+010  hours   (7.814E+008 days)
    Half-Life from Model Lake : 2.046E+011  hours   (8.525E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       3.12e-005       1.28         1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.43            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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