ChemSpider 2D Image | N-Benzyl-4-methyl-6-phenyl-2-pyrimidinamine | C18H17N3

N-Benzyl-4-methyl-6-phenyl-2-pyrimidinamine

  • Molecular FormulaC18H17N3
  • Average mass275.348 Da
  • Monoisotopic mass275.142242 Da
  • ChemSpider ID10526413

More details:

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

2-Pyrimidinamine, 4-methyl-6-phenyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-4-methyl-6-phenyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
N-Benzyl-4-methyl-6-phenyl-2-pyrimidinamine [ACD/IUPAC Name]
N-Benzyl-4-méthyl-6-phényl-2-pyrimidinamine [French] [ACD/IUPAC Name]
89242-69-3 [RN]
N-Benzyl-4-methyl-6-phenylpyrimidin-2-amine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 482.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.6±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 985.85
ACD/KOC (pH 5.5): 4767.44
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1036.66
ACD/KOC (pH 7.4): 5013.17
Polar Surface Area: 38 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 237.6±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-008  (Modified Grain method)
    Subcooled liquid VP: 2.08E-006 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):  4.903
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.707E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -5.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6936
   Biowin2 (Non-Linear Model)     :   0.7969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1886
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4342
 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):  0.000277 Pa (2.08E-006 mm Hg)
  Log Koa (Koawin est  ): 9.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.00154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.281 
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8753 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.734E+004
      Log Koc:  4.239 

 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 = 2.493 (BCF = 310.9)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+004  hours   (736.1 days)
    Half-Life from Model Lake : 1.929E+005  hours   (8036 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.159           6.44         1000       
   Water     14.5            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  4.84            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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