ChemSpider 2D Image | 4-tert-butyl-6-phenylpyrimidin-2-amine | C14H17N3

4-tert-butyl-6-phenylpyrimidin-2-amine

  • Molecular FormulaC14H17N3
  • Average mass227.305 Da
  • Monoisotopic mass227.142242 Da
  • ChemSpider ID4205678

More details:

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

2-Pyrimidinamine, 4-(1,1-dimethylethyl)-6-phenyl- [ACD/Index Name]
313505-80-5 [RN]
4-(2-Methyl-2-propanyl)-6-phenyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-6-phenyl-2-pyrimidinamine [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-6-phényl-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-(tert-Butyl)-6-phenylpyrimidin-2-amine
4-tert-butyl-6-phenylpyrimidin-2-amine
2-amino-4-phenyl-6-(tert-butyl)pyrimidine
4-tert-butyl-6-phenyl-2-pyrimidinamine
MFCD00559732 [MDL number]

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

ZINC00175377 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 419.3±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 236.9±18.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 69.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 316.35
    ACD/KOC (pH 5.5): 2122.95
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 327.38
    ACD/KOC (pH 7.4): 2196.96
    Polar Surface Area: 52 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 210.1±3.0 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):  373.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-006  (Modified Grain method)
    Subcooled liquid VP: 3.73E-005 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):  29.06
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.265 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.686E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -4.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3497
   Biowin2 (Non-Linear Model)     :   0.1140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0036
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3691
 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):  0.00497 Pa (3.73E-005 mm Hg)
  Log Koa (Koawin est  ): 8.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000603 
       Octanol/air (Koa) model:  2.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  0.00234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.4882 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1309
      Log Koc:  3.117 

 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 = 108.7)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1217  hours   (50.73 days)
    Half-Life from Model Lake : 1.341E+004  hours   (558.6 days)

 Removal In Wastewater Treatment:
    Total removal:              14.25  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.02  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.199           4.89         1000       
   Water     17.8            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.45            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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