ChemSpider 2D Image | 6-Amino-4-(2-chloro-5-nitrophenyl)-2,4'-bipyridine-5-carbonitrile | C17H10ClN5O2

6-Amino-4-(2-chloro-5-nitrophenyl)-2,4'-bipyridine-5-carbonitrile

  • Molecular FormulaC17H10ClN5O2
  • Average mass351.747 Da
  • Monoisotopic mass351.052307 Da
  • ChemSpider ID3677414

More details:

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

[2,4'-Bipyridine]-5-carbonitrile, 6-amino-4-(2-chloro-5-nitrophenyl)- [ACD/Index Name]
6-Amino-4-(2-chlor-5-nitrophenyl)-2,4'-bipyridin-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-4-(2-chloro-5-nitrophenyl)-2,4'-bipyridine-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(2-chloro-5-nitrophényl)-2,4'-bipyridine-5-carbonitrile [French] [ACD/IUPAC Name]
2-amino-4-(2-chloro-5-nitrophenyl)-6-pyridin-4-ylpyridine-3-carbonitrile
578723-80-5 [RN]
6-Amino-4-(2-chloro-5-nitro-phenyl)-[2,4']bipyridinyl-5-carbonitrile

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 580.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.8±30.1 °C
    Index of Refraction: 1.717
    Molar Refractivity: 90.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 93.09
    ACD/KOC (pH 5.5): 893.12
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 93.13
    ACD/KOC (pH 7.4): 893.47
    Polar Surface Area: 121 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 90.0±5.0 dyne/cm
    Molar Volume: 230.6±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-012  (Modified Grain method)
    Subcooled liquid VP: 9.29E-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):  1.579
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -16.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1433
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4000  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6030
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4606
 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):  1.24E-007 Pa (9.29E-010 mm Hg)
  Log Koa (Koawin est  ): 20.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.2 
       Octanol/air (Koa) model:  2.98E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2934 E-12 cm3/molecule-sec
      Half-Life =     1.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.395 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    :  7.531E+004
      Log Koc:  4.877 

 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 = 1.940 (BCF = 87.12)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.022E+015  hours   (8.426E+013 days)
    Half-Life from Model Lake : 2.206E+016  hours   (9.192E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       1.51e-009       40.8         1000       
   Water     4.98            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.446           3.89e+004    0          
     Persistence Time: 7.47e+003 hr

    Click to predict properties on the Chemicalize site


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