ChemSpider 2D Image | 4-Amino-2-[(4-fluorophenyl)amino]-5-pyrimidinecarbonitrile | C11H8FN5

4-Amino-2-[(4-fluorophenyl)amino]-5-pyrimidinecarbonitrile

  • Molecular FormulaC11H8FN5
  • Average mass229.213 Da
  • Monoisotopic mass229.076370 Da
  • ChemSpider ID2094896

More details:

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

4-Amino-2-[(4-fluorophenyl)amino]-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
4-Amino-2-[(4-fluorophényl)amino]-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
4-Amino-2-[(4-fluorphenyl)amino]-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 4-amino-2-[(4-fluorophenyl)amino]- [ACD/Index Name]
4-amino-2-(4-fluoroanilino)-5-pyrimidinecarbonitrile
4-amino-2-(4-fluoroanilino)pyrimidine-5-carbonitrile
4-amino-2-[(4-fluorophenyl)amino]pyrimidine-5-carbonitrile
724702-99-2 [RN]
AC1MDTI1
AGN-PC-0KLM5V
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-476/43380260 [DBID]
Maybridge3_003155 [DBID]
ZINC00160015 [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: 482.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.7±31.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 59.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.18
    ACD/KOC (pH 5.5): 128.07
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.20
    ACD/KOC (pH 7.4): 128.40
    Polar Surface Area: 88 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 77.5±5.0 dyne/cm
    Molar Volume: 161.7±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  916.5
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3040.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.925E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -9.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3321
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9334  (months      )
   Biowin4 (Primary Survey Model) :   3.2485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1550
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1967
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.0225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5483 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324.9
      Log Koc:  2.512 

 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 = 0.436 (BCF = 2.732)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.101E+008  hours   (4.588E+006 days)
    Half-Life from Model Lake : 1.201E+009  hours   (5.005E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       7.93e-005       5.18         1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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