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ChemSpider 2D Image | 2-Chloro-N-(2-pyridinyl)acetamide | C7H7ClN2O

2-Chloro-N-(2-pyridinyl)acetamide

  • Molecular FormulaC7H7ClN2O
  • Average mass170.596 Da
  • Monoisotopic mass170.024689 Da
  • ChemSpider ID255320

More details:






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

2-Chlor-N-(2-pyridinyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(2-pyridinyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(2-pyridinyl)acétamide [French] [ACD/IUPAC Name]
2-chloro-N-(pyridin-2-yl)acetamide
2-Chloro-N-pyridin-2-yl-acetamide
5221-37-4 [RN]
Acetamide, 2-chloro-N-2-pyridinyl- [ACD/Index Name]
[5221-37-4] [RN]
2-chloro-N-(2-pyridyl)acetamide
2-Chloro-N-(2-pyridyl)acetamide?
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02225815 [DBID]
MFCD00023426 [DBID]
NSC151214 [DBID]
NSC505701 [DBID]
ZINC00043482 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 378.1±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 182.5±22.3 °C
    Index of Refraction: 1.600
    Molar Refractivity: 43.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.04
    ACD/KOC (pH 5.5): 76.98
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.05
    ACD/KOC (pH 7.4): 77.25
    Polar Surface Area: 42 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 127.1±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) =  1.05
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  342.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  123.96  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.07E-005  (Modified Grain method)
        Subcooled liquid VP: 0.0002 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):  7715
           log Kow used: 1.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.7237e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Haloacetamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.85E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.023E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.05  (KowWin est)
      Log Kaw used:  -9.934  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.984
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6105
       Biowin2 (Non-Linear Model)     :   0.4468
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3806  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6877  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3811
       Biowin6 (MITI Non-Linear Model):   0.1541
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5389
     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):  0.0267 Pa (0.0002 mm Hg)
      Log Koa (Koawin est  ): 10.984
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000112 
           Octanol/air (Koa) model:  0.0237 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00405 
           Mackay model           :  0.00892 
           Octanol/air (Koa) model:  0.654 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.6223 E-12 cm3/molecule-sec
          Half-Life =     4.079 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    48.946 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00648 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  73.63
          Log Koc:  1.867 
    
     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 = 0.110 (BCF = 1.289)
           log Kow used: 1.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.683E+008  hours   (1.118E+007 days)
        Half-Life from Model Lake : 2.927E+009  hours   (1.22E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       3.67e-005       97.9         1000       
       Water     40.1            900          1000       
       Soil      59.9            1.8e+003     1000       
       Sediment  0.0855          8.1e+003     0          
         Persistence Time: 1.06e+003 hr
    
    
    
    
                        

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