ChemSpider 2D Image | 2-Chloronicotinamide | C6H5ClN2O

2-Chloronicotinamide

  • Molecular FormulaC6H5ClN2O
  • Average mass156.570 Da
  • Monoisotopic mass156.009033 Da
  • ChemSpider ID74530

More details:

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

10366-35-5 [RN]
233-808-9 [EINECS]
2-Chlornicotinamid [German] [ACD/IUPAC Name]
2-Chloronicotinamide [ACD/IUPAC Name]
2-Chloronicotinamide [French] [ACD/IUPAC Name]
2-Chloropyridine-3-Carboxamide
2-Chlorpyridin-3-carboxamid
3-Pyridinecarboxamide, 2-chloro- [ACD/Index Name]
[10366-35-5] [RN]
215364-86-6 [RN]
More...

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

MFCD00006237 [DBID]
193216_ALDRICH [DBID]
AC-907/25014103 [DBID]
CCRIS 4693 [DBID]
ZINC00152936 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      White Powder Novochemy [NC-07307]

    • Safety:

      20/21/36/37/39 Novochemy [NC-07307]
      26-37 Alfa Aesar A12090
      36/37/38 Alfa Aesar A12090
      36/37/38 Novochemy [NC-07307]
      GHS07; GHS09 Novochemy [NC-07307]
      H315-H319-H335 Alfa Aesar A12090
      H332; H403 Novochemy [NC-07307]
      IRRITANT Matrix Scientific 052746
      Irritant SynQuest 4H48-5-36
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12090
      P332+P313; P305+P351+P338 Novochemy [NC-07307]
      R52/53 Novochemy [NC-07307]
      Warning Alfa Aesar A12090
      Warning Novochemy [NC-07307]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12090
      Xi Abblis Chemicals AB1000758
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 313.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.5±23.7 °C
Index of Refraction: 1.589
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.59
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.59
Polar Surface Area: 56 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 113.3±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) =  -0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000661 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):  1.007e+004
       log Kow used: -0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6368e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (KowWin est)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5462
   Biowin2 (Non-Linear Model)     :   0.4559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3703
   Biowin6 (MITI Non-Linear Model):   0.1935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2207
 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):  0.0881 Pa (0.000661 mm Hg)
  Log Koa (Koawin est  ): 7.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-005 
       Octanol/air (Koa) model:  1.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00123 
       Mackay model           :  0.00272 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2373 E-12 cm3/molecule-sec
      Half-Life =     4.781 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.25
      Log Koc:  1.931 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.427E+006  hours   (2.261E+005 days)
    Half-Life from Model Lake :  5.92E+007  hours   (2.467E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00189         115          1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

Click to predict properties on the Chemicalize site


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