ChemSpider 2D Image | 4-[(4-Hydroxypyrimidin-2-yl)amino]benzonitrile | C11H8N4O

4-[(4-Hydroxypyrimidin-2-yl)amino]benzonitrile

  • Molecular FormulaC11H8N4O
  • Average mass212.207 Da
  • Monoisotopic mass212.069809 Da
  • ChemSpider ID8926334

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

189956-45-4 [RN]
4-[(4-Hydroxypyrimidin-2-yl)amino]benzonitrile [ACD/IUPAC Name]
4-[(4-Oxo-1,4-dihydro-2-pyrimidinyl)amino]benzonitril [German] [ACD/IUPAC Name]
4-[(4-Oxo-1,4-dihydro-2-pyrimidinyl)amino]benzonitrile [ACD/IUPAC Name]
4-[(4-Oxo-1,4-dihydro-2-pyrimidinyl)amino]benzonitrile [French] [ACD/IUPAC Name]
4-[(4-Oxo-1,4-dihydropyrimidin-2-yl)amino]benzonitrile [ACD/IUPAC Name]
7705613 [Beilstein]
Benzonitrile, 4-[(1,4-dihydro-4-oxo-2-pyrimidinyl)amino]- [ACD/Index Name]
Benzonitrile, 4-[(4-hydroxy-2-pyrimidinyl)amino]- [ACD/Index Name]
T6N CNJ BMR DCN& DQ [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 482.3±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 245.5±30.4 °C
    Index of Refraction: 1.677
    Molar Refractivity: 56.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 1.40
    ACD/KOC (pH 5.5): 24.34
    ACD/LogD (pH 7.4): 0.78
    ACD/BCF (pH 7.4): 1.38
    ACD/KOC (pH 7.4): 23.86
    Polar Surface Area: 82 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 86.2±5.0 dyne/cm
    Molar Volume: 150.8±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-010  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  560.1
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -13.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9299
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1667
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5384
 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):  3.03E-006 Pa (2.27E-008 mm Hg)
  Log Koa (Koawin est  ): 15.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8002 E-12 cm3/molecule-sec
      Half-Life =     0.540 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.482 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158
      Log Koc:  2.199 

 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 = 0.711 (BCF = 5.137)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.624E+012  hours   (1.093E+011 days)
    Half-Life from Model Lake : 2.863E+013  hours   (1.193E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.86e-007       12           1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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