ChemSpider 2D Image | 4-(Isopropylamino)-6-phenyl-2-(2-pyridinyl)-5-pyrimidinecarbonitrile | C19H17N5

4-(Isopropylamino)-6-phenyl-2-(2-pyridinyl)-5-pyrimidinecarbonitrile

  • Molecular FormulaC19H17N5
  • Average mass315.372 Da
  • Monoisotopic mass315.148407 Da
  • ChemSpider ID1221835

More details:

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

4-(Isopropylamino)-6-phenyl-2-(2-pyridinyl)-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
4-(Isopropylamino)-6-phenyl-2-(2-pyridinyl)-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
4-(Isopropylamino)-6-phényl-2-(2-pyridinyl)-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 4-[(1-methylethyl)amino]-6-phenyl-2-(2-pyridinyl)- [ACD/Index Name]
320418-25-5 [RN]
4-(isopropylamino)-6-phenyl-2-(pyridin-2-yl)pyrimidine-5-carbonitrile
4-phenyl-6-[(propan-2-yl)amino]-2-(pyridin-2-yl)pyrimidine-5-carbonitrile
MFCD00139477 [MDL number]

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

ZINC01393446 [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: 472.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.7±28.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 91.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 357.88
    ACD/KOC (pH 5.5): 2341.90
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 357.90
    ACD/KOC (pH 7.4): 2341.99
    Polar Surface Area: 74 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 67.0±5.0 dyne/cm
    Molar Volume: 254.6±5.0 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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-010  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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):  17.52
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.001E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -13.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6442
   Biowin2 (Non-Linear Model)     :   0.8066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0927  (months      )
   Biowin4 (Primary Survey Model) :   3.2053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3215
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2336
 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):  4.73E-006 Pa (3.55E-008 mm Hg)
  Log Koa (Koawin est  ): 16.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  1.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0273 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.772E+004
      Log Koc:  4.248 

 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 = 1.545 (BCF = 35.11)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.489E+012  hours   (1.454E+011 days)
    Half-Life from Model Lake : 3.806E+013  hours   (1.586E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       5.48e-008       10.7         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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