ChemSpider 2D Image | 4-Phenyl-6-(1-pyrrolidinyl)-2-pyrimidinamine | C14H16N4

4-Phenyl-6-(1-pyrrolidinyl)-2-pyrimidinamine

  • Molecular FormulaC14H16N4
  • Average mass240.304 Da
  • Monoisotopic mass240.137497 Da
  • ChemSpider ID767764

More details:

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

2-Pyrimidinamine, 4-phenyl-6-(1-pyrrolidinyl)- [ACD/Index Name]
424810-78-6 [RN]
4-Phenyl-6-(1-pyrrolidinyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-Phenyl-6-(1-pyrrolidinyl)-2-pyrimidinamine [ACD/IUPAC Name]
4-Phényl-6-(1-pyrrolidinyl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-Phenyl-6-(pyrrolidin-1-yl)pyrimidin-2-amine
4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CHEMBRDG-BB 6075688
MFCD02215234 [MDL number]

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

BIM-0004428.P001 [DBID]
CBMicro_004320 [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: 515.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.4±30.7 °C
    Index of Refraction: 1.642
    Molar Refractivity: 71.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.49
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 17.38
    ACD/KOC (pH 7.4): 233.17
    Polar Surface Area: 55 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 198.0±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-007  (Modified Grain method)
    Subcooled liquid VP: 6.07E-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):  134.6
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.698E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -6.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3222
   Biowin2 (Non-Linear Model)     :   0.0610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3004  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1171
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3510
 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):  0.000809 Pa (6.07E-006 mm Hg)
  Log Koa (Koawin est  ): 9.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00371 
       Octanol/air (Koa) model:  0.000847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.229 
       Octanol/air (Koa) model:  0.0635 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.4843 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2120
      Log Koc:  3.326 

 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 = 1.372 (BCF = 23.56)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.616E+005  hours   (1.09E+004 days)
    Half-Life from Model Lake : 2.854E+006  hours   (1.189E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.0206          1.19         1000       
   Water     16.9            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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