ChemSpider 2D Image | N,N'-1,2-Ethanediylbis(2-chlorobenzamide) | C16H14Cl2N2O2

N,N'-1,2-Ethanediylbis(2-chlorobenzamide)

  • Molecular FormulaC16H14Cl2N2O2
  • Average mass337.201 Da
  • Monoisotopic mass336.043243 Da
  • ChemSpider ID1284316

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

Benzamide, N,N'-1,2-ethanediylbis[2-chloro- [ACD/Index Name]
N,N'-1,2-Ethandiylbis(2-chlorbenzamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis(2-chlorobenzamide) [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis(2-chlorobenzamide) [French] [ACD/IUPAC Name]
(2-chlorophenyl)-N-{2-[(2-chlorophenyl)carbonylamino]ethyl}carboxamide
2-chloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
2-chloro-N-{2-[(2-chlorobenzoyl)amino]ethyl}benzamide
2-CHLORO-N-{2-[(2-CHLOROPHENYL)FORMAMIDO]ETHYL}BENZAMIDE
356104-49-9 [RN]
MFCD00507466
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01794691 [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: 557.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.9±28.7 °C
    Index of Refraction: 1.602
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.43
    ACD/KOC (pH 5.5): 716.58
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.43
    ACD/KOC (pH 7.4): 716.58
    Polar Surface Area: 58 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 254.9±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-012  (Modified Grain method)
    Subcooled liquid VP: 1.75E-009 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):  10.08
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.243E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -10.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6425
   Biowin2 (Non-Linear Model)     :   0.3946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9324  (months      )
   Biowin4 (Primary Survey Model) :   3.4414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1391
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8157
 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):  2.33E-007 Pa (1.75E-009 mm Hg)
  Log Koa (Koawin est  ): 14.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  37.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9211 E-12 cm3/molecule-sec
      Half-Life =     0.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4047
      Log Koc:  3.607 

 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 = 1.884 (BCF = 76.53)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.898E+009  hours   (1.207E+008 days)
    Half-Life from Model Lake : 3.161E+010  hours   (1.317E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.00142         11.2         1000       
   Water     9.51            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.576           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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