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ChemSpider 2D Image | N-Benzyl-2,6-dichloroisonicotinamide | C13H10Cl2N2O

N-Benzyl-2,6-dichloroisonicotinamide

  • Molecular FormulaC13H10Cl2N2O
  • Average mass281.137 Da
  • Monoisotopic mass280.017029 Da
  • ChemSpider ID2062217

More details:

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

182224-71-1 [RN]
4-Pyridinecarboxamide, 2,6-dichloro-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2,6-dichlorisonicotinamid [German] [ACD/IUPAC Name]
N-Benzyl-2,6-dichloroisonicotinamide [ACD/IUPAC Name]
N-Benzyl-2,6-dichloroisonicotinamide [French] [ACD/IUPAC Name]
[182224-71-1] [RN]
2,6-dichloro-n-(phenylmethyl)-4-pyridinecarboxamide
4-Pyridinecarboxamide,2,6-dichloro-N-(phenylmethyl)-
AC1MD1FQ
AC1Q3I04
More...

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

CCRIS 4693 [DBID]
ZINC00163078 [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: 438.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 218.9±28.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 72.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 212.63
    ACD/KOC (pH 5.5): 1613.31
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 212.63
    ACD/KOC (pH 7.4): 1613.31
    Polar Surface Area: 42 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 207.6±3.0 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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-008  (Modified Grain method)
    Subcooled liquid VP: 1.3E-006 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):  42.24
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.689E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -7.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4325
   Biowin2 (Non-Linear Model)     :   0.1032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9183  (months      )
   Biowin4 (Primary Survey Model) :   3.3030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0170
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3524
 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):  0.000173 Pa (1.3E-006 mm Hg)
  Log Koa (Koawin est  ): 10.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.00548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.385 
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  0.305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2516 E-12 cm3/molecule-sec
      Half-Life =     0.751 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7897
      Log Koc:  3.897 

 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 = 1.619 (BCF = 41.64)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.765E+005  hours   (3.652E+004 days)
    Half-Life from Model Lake : 9.562E+006  hours   (3.984E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.0101          18           1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.277           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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