ChemSpider 2D Image | N,N'-(3,3'-Dichloro-4,4'-biphenyldiyl)diacetamide | C16H14Cl2N2O2

N,N'-(3,3'-Dichloro-4,4'-biphenyldiyl)diacetamide

  • Molecular FormulaC16H14Cl2N2O2
  • Average mass337.201 Da
  • Monoisotopic mass336.043243 Da
  • ChemSpider ID34246

More details:






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

Acetamide, N,N'-(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis- [ACD/Index Name]
N,N'-(3,3'-Dichlor-4,4'-biphenyldiyl)diacetamid [German] [ACD/IUPAC Name]
N,N'-(3,3'-Dichloro-4,4'-biphenyldiyl)diacetamide [ACD/IUPAC Name]
N,N'-(3,3'-Dichloro-4,4'-biphényldiyl)diacétamide [French] [ACD/IUPAC Name]
N,N'-(3,3'-Dichlorobiphenyl-4,4'-diyl)diacetamide
2',2'''-Dichloro-4',4'''-biacetanilide
3,3'-dichloro-N,N'-diacetylbenzidine
35958-51-1 [RN]
4',4'''-Biacetanilide, 2', 2'''-dichloro-
4-13-00-00385 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0013229.P001 [DBID]
BRN 2760935 [DBID]
CBMicro_013292 [DBID]
ZINC00192304 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 584.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.3±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.83
ACD/KOC (pH 5.5): 650.95
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.83
ACD/KOC (pH 7.4): 650.95
Polar Surface Area: 58 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 244.8±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-012  (Modified Grain method)
    Subcooled liquid VP: 7.58E-010 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):  111.6
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -10.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.845
      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)    :   0.0247
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8359
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 12.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  1.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7683 E-12 cm3/molecule-sec
      Half-Life =     2.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5423
      Log Koc:  3.734 

 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 = 0.942 (BCF = 8.752)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.278E+009  hours   (9.491E+007 days)
    Half-Life from Model Lake : 2.485E+010  hours   (1.035E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.00592         53.8         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 2.02e+003 hr




                    

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