ChemSpider 2D Image | N-(4-butylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine | C20H25N5

N-(4-butylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine

  • Molecular FormulaC20H25N5
  • Average mass335.446 Da
  • Monoisotopic mass335.210999 Da
  • ChemSpider ID10423839

More details:

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

4-pyrimidinamine, N-(4-butylphenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methyl- [ACD/Index Name]
N-(4-Butylphenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methyl-4-pyrimidinamin [German] [ACD/IUPAC Name]
N-(4-Butylphenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methyl-4-pyrimidinamine [ACD/IUPAC Name]
N-(4-Butylphényl)-2-(3,5-diméthyl-1H-pyrazol-1-yl)-6-méthyl-4-pyrimidinamine [French] [ACD/IUPAC Name]
N-(4-butylphenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4-amine
N-(4-butylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine
(4-Butyl-phenyl)-[2-(3,5-dimethyl-pyrazol-1-yl)-6-methyl-pyrimidin-4-yl]-amine
70074-11-2 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 544.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.2±30.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 102.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1615.30
    ACD/KOC (pH 5.5): 6822.34
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1669.57
    ACD/KOC (pH 7.4): 7051.56
    Polar Surface Area: 56 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 40.7±7.0 dyne/cm
    Molar Volume: 295.1±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-009  (Modified Grain method)
    Subcooled liquid VP: 1.41E-007 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):  2.249
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.004E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -12.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6812
   Biowin2 (Non-Linear Model)     :   0.6202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2263
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5967
 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):  1.88E-005 Pa (1.41E-007 mm Hg)
  Log Koa (Koawin est  ): 16.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  1.64E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.852 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2860 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.096E+004
      Log Koc:  4.321 

 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 = 2.481 (BCF = 302.4)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.18E+011  hours   (9.082E+009 days)
    Half-Life from Model Lake : 2.378E+012  hours   (9.907E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       3.28e-007       1.26         1000       
   Water     10.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.44            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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