ChemSpider 2D Image | 2-Amino-4-chlorobenzamide | C7H7ClN2O

2-Amino-4-chlorobenzamide

  • Molecular FormulaC7H7ClN2O
  • Average mass170.596 Da
  • Monoisotopic mass170.024689 Da
  • ChemSpider ID11668617

More details:

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

2-Amino-4-chlorbenzamid [German] [ACD/IUPAC Name]
2-Amino-4-chlorobenzamide [ACD/IUPAC Name]
2-Amino-4-chlorobenzamide [French] [ACD/IUPAC Name]
5900-59-4 [RN]
Benzamide, 2-amino-4-chloro- [ACD/Index Name]
MFCD09042792 [MDL number]
[5900-59-4] [RN]
2-amino-4-chloro-benzamide
2-Amino4-chlorobenzamide
2-Amino-4chlorobenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
CCRIS 6892 [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: 308.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 140.5±23.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 44.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.80
    ACD/KOC (pH 5.5): 178.25
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.80
    ACD/KOC (pH 7.4): 178.29
    Polar Surface Area: 69 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 122.4±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-006  (Modified Grain method)
    Subcooled liquid VP: 7.97E-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):  7235
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -10.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4603
   Biowin2 (Non-Linear Model)     :   0.3441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2044
   Biowin6 (MITI Non-Linear Model):   0.0692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6982
 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):  0.0106 Pa (7.97E-005 mm Hg)
  Log Koa (Koawin est  ): 11.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000282 
       Octanol/air (Koa) model:  0.124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.0303 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.07
      Log Koc:  1.363 

 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 = 0.135 (BCF = 1.366)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.318E+009  hours   (5.494E+007 days)
    Half-Life from Model Lake : 1.438E+010  hours   (5.993E+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       7.48e-006       3.61         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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