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Search term: MF = 'C_{20}H_{20}N_{6}'
ChemSpider 2D Image | 4,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenylpyrimidine | C20H20N6

4,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenylpyrimidine

  • Molecular FormulaC20H20N6
  • Average mass344.413 Da
  • Monoisotopic mass344.174957 Da
  • ChemSpider ID5395819

More details:

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

4,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenylpyrimidin [German] [ACD/IUPAC Name]
4,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenylpyrimidine [ACD/IUPAC Name]
4,6-Bis(3,5-diméthyl-1H-pyrazol-1-yl)-2-phénylpyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4,6-bis(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl- [ACD/Index Name]
1001510-26-4 [RN]
4,6-bis(3,5-dimethylpyrazol-1-yl)-2-phenylpyrimidine
4,6-Bis-(3,5-dimethyl-pyrazol-1-yl)-2-phenyl-pyrimidine

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

ZINC03082467 [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: 455.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 229.4±28.7 °C
    Index of Refraction: 1.673
    Molar Refractivity: 103.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 243.77
    ACD/KOC (pH 5.5): 1779.14
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 243.77
    ACD/KOC (pH 7.4): 1779.14
    Polar Surface Area: 61 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 277.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  6.191
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.200E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -16.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9303
   Biowin2 (Non-Linear Model)     :   0.9025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1607  (months      )
   Biowin4 (Primary Survey Model) :   3.0816  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0809
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1963
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 19.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  1.04E+007 
   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 = 200.5440 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.394E+004
      Log Koc:  4.379 

 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 = 2.036 (BCF = 108.5)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.275E+014  hours   (2.198E+013 days)
    Half-Life from Model Lake : 5.754E+015  hours   (2.398E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       1.24e-009       1.28         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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