ChemSpider 2D Image | 4-({6-Amino-2-[(4-cyanophenyl)amino]-4-pyrimidinyl}oxy)-3,5-dimethylbenzonitrile | C20H16N6O

4-({6-Amino-2-[(4-cyanophenyl)amino]-4-pyrimidinyl}oxy)-3,5-dimethylbenzonitrile

  • Molecular FormulaC20H16N6O
  • Average mass356.381 Da
  • Monoisotopic mass356.138550 Da
  • ChemSpider ID426418

More details:

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

10593380 [Beilstein]
4-({6-Amino-2-[(4-cyanophenyl)amino]-4-pyrimidinyl}oxy)-3,5-dimethylbenzonitrile [ACD/IUPAC Name]
4-({6-Amino-2-[(4-cyanophényl)amino]-4-pyrimidinyl}oxy)-3,5-diméthylbenzonitrile [French] [ACD/IUPAC Name]
4-({6-amino-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
4-({6-Amino-2-[(4-cyanphenyl)amino]-4-pyrimidinyl}oxy)-3,5-dimethylbenzonitril [German] [ACD/IUPAC Name]
4-[[6-Amino-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile
939431-68-2 [RN]
Benzonitrile, 4-[[6-amino-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl- [ACD/Index Name]
4-[[6-amino-2-(4-cyanoanilino)-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile
4-{6-Amino-2-[(4-cyanophenyl)amino]pyrimidin-4-yloxy}-3,5-dimethylbenzenecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS108490 [DBID]
AIDS-108490 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 632.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.1±34.3 °C
    Index of Refraction: 1.678
    Molar Refractivity: 99.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.17
    ACD/KOC (pH 5.5): 1096.88
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 124.50
    ACD/KOC (pH 7.4): 1099.84
    Polar Surface Area: 121 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 81.1±5.0 dyne/cm
    Molar Volume: 262.9±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-012  (Modified Grain method)
    Subcooled liquid VP: 8.66E-010 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):  6.488
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.963E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -12.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9656
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7691  (months      )
   Biowin4 (Primary Survey Model) :   2.9265  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1845
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9531
 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):  1.15E-007 Pa (8.66E-010 mm Hg)
  Log Koa (Koawin est  ): 15.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26 
       Octanol/air (Koa) model:  500 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.609E+004
      Log Koc:  4.417 

 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 = 1.713 (BCF = 51.64)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.823E+010  hours   (2.843E+009 days)
    Half-Life from Model Lake : 7.443E+011  hours   (3.101E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.000132        1.28         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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