ChemSpider 2D Image | N-(2-Amino-4,5-dichlorophenyl)acetamide | C8H8Cl2N2O

N-(2-Amino-4,5-dichlorophenyl)acetamide

  • Molecular FormulaC8H8Cl2N2O
  • Average mass219.068 Da
  • Monoisotopic mass218.001373 Da
  • ChemSpider ID269564

More details:

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

501076-48-8 [RN]
Acetamide, N-(2-amino-4,5-dichlorophenyl)- [ACD/Index Name]
Acetamide, N-(4,5-dichloro-2-aminophenyl)
N-(2-Amino-4,5-dichlorophenyl)acetamide [ACD/IUPAC Name]
N-(2-Amino-4,5-dichlorophényl)acétamide [French] [ACD/IUPAC Name]
N-(2-Amino-4,5-dichlorphenyl)acetamid [German] [ACD/IUPAC Name]
[501076-48-8] [RN]
2-Acetamido-4,5-dichloroaniline
5462-30-6 [RN]
acetamide, N-(2-amino-4,5-dichlorophenyl)
More...

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

MFCD06656004 [DBID]
641707_ALDRICH [DBID]
NSC201514 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 418.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.2±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.32
ACD/KOC (pH 5.5): 455.23
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.35
ACD/KOC (pH 7.4): 455.65
Polar Surface Area: 55 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 148.7±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-007  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  1927
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2548
   Biowin2 (Non-Linear Model)     :   0.0339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1127  (months      )
   Biowin4 (Primary Survey Model) :   3.2980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0585
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0846
 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):  0.00244 Pa (1.83E-005 mm Hg)
  Log Koa (Koawin est  ): 11.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  0.148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0425 
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6679 E-12 cm3/molecule-sec
      Half-Life =     0.917 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.066 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.7
      Log Koc:  2.227 

 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 = 0.433 (BCF = 2.711)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.221E+008  hours   (3.009E+007 days)
    Half-Life from Model Lake : 7.878E+009  hours   (3.282E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.17e-005       22           1000       
   Water     35.3            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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