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Search term: 244768-32-9 (Found by approved synonym)
ChemSpider 2D Image | 4-[(4-Chloro-2-pyrimidinyl)amino]benzonitrile | C11H7ClN4

4-[(4-Chloro-2-pyrimidinyl)amino]benzonitrile

  • Molecular FormulaC11H7ClN4
  • Average mass230.653 Da
  • Monoisotopic mass230.035919 Da
  • ChemSpider ID9370664

More details:

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

244768-32-9 [RN]
4-(4-Chloropyrimidin-2-ylamino)benzonitrile
4-[(4-Chlor-2-pyrimidinyl)amino]benzonitril [German] [ACD/IUPAC Name]
4-[(4-Chloro-2-pyrimidinyl)amino]benzonitrile [ACD/IUPAC Name]
4-[(4-Chloro-2-pyrimidinyl)amino]benzonitrile [French] [ACD/IUPAC Name]
4-[(4-Chloropyrimidin-2-yl)amino]benzonitrile
Benzonitrile, 4-[(4-chloro-2-pyrimidinyl)amino]- [ACD/Index Name]
T6N CNJ BMR DCN& DG [WLN]
[244768-32-9] [RN]
379228-45-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 441.0±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.5±30.4 °C
    Index of Refraction: 1.650
    Molar Refractivity: 60.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.26
    ACD/KOC (pH 5.5): 622.82
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.29
    ACD/KOC (pH 7.4): 623.10
    Polar Surface Area: 62 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 72.9±5.0 dyne/cm
    Molar Volume: 164.8±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-006  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  61.94
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.480E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -4.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5286
   Biowin2 (Non-Linear Model)     :   0.6118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1760  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0046
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4166
 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):  0.00631 Pa (4.73E-005 mm Hg)
  Log Koa (Koawin est  ): 7.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000476 
       Octanol/air (Koa) model:  4.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0169 
       Mackay model           :  0.0367 
       Octanol/air (Koa) model:  0.000364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0383 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.5
      Log Koc:  2.293 

 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 = 1.484 (BCF = 30.51)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      976.6  hours   (40.69 days)
    Half-Life from Model Lake : 1.078E+004  hours   (449.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.59  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.289           6.75         1000       
   Water     20.2            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.325           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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