ChemSpider 2D Image | 2-(4,5-Dibutyl-1H-1,2,3-triazol-1-yl)-4-methyl-6-phenylpyrimidine | C21H27N5

2-(4,5-Dibutyl-1H-1,2,3-triazol-1-yl)-4-methyl-6-phenylpyrimidine

  • Molecular FormulaC21H27N5
  • Average mass349.473 Da
  • Monoisotopic mass349.226654 Da
  • ChemSpider ID2772241

More details:

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

2-(4,5-Dibutyl-1H-1,2,3-triazol-1-yl)-4-methyl-6-phenylpyrimidin [German] [ACD/IUPAC Name]
2-(4,5-Dibutyl-1H-1,2,3-triazol-1-yl)-4-methyl-6-phenylpyrimidine [ACD/IUPAC Name]
2-(4,5-Dibutyl-1H-1,2,3-triazol-1-yl)-4-méthyl-6-phénylpyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-(4,5-dibutyl-1H-1,2,3-triazol-1-yl)-4-methyl-6-phenyl- [ACD/Index Name]
861210-85-7 [RN]
MFCD05668750 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 538.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.5±32.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 107.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.24
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 2992.86
    ACD/KOC (pH 5.5): 10709.72
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 2992.86
    ACD/KOC (pH 7.4): 10709.72
    Polar Surface Area: 56 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 41.4±7.0 dyne/cm
    Molar Volume: 312.0±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-010  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  0.4264
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.993E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -10.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0901
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8210  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1497
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8243
 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):  5.56E-006 Pa (4.17E-008 mm Hg)
  Log Koa (Koawin est  ): 15.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.54 
       Octanol/air (Koa) model:  273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1914 E-12 cm3/molecule-sec
      Half-Life =     0.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.654E+006
      Log Koc:  6.424 

 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 = 3.056 (BCF = 1137)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.554E+008  hours   (2.731E+007 days)
    Half-Life from Model Lake :  7.15E+009  hours   (2.979E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.000785        19.5         1000       
   Water     13.3            360          1000       
   Soil      74.9            720          1000       
   Sediment  11.8            3.24e+003    0          
     Persistence Time: 878 hr

    Click to predict properties on the Chemicalize site


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