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ChemSpider 2D Image | 2,6-Dichloro-N-[(3,4-dichlorophenyl)carbamoyl]benzamide | C14H8Cl4N2O2

2,6-Dichloro-N-[(3,4-dichlorophenyl)carbamoyl]benzamide

  • Molecular FormulaC14H8Cl4N2O2
  • Average mass378.038 Da
  • Monoisotopic mass375.933990 Da
  • ChemSpider ID148398

More details:

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

2,6-Dichlor-N-[(3,4-dichlorphenyl)carbamoyl]benzamid [German] [ACD/IUPAC Name]
2,6-Dichloro-N-[(3,4-dichlorophenyl)carbamoyl]benzamide [ACD/IUPAC Name]
2,6-Dichloro-N-[(3,4-dichlorophényl)carbamoyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,6-dichloro-N-[[(3,4-dichlorophenyl)amino]carbonyl]- [ACD/Index Name]
1-(2,6-Dichlorobenzoyl)-3-(3,4-dichlorophenyl)urea
35377-46-9 [RN]

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

DU 19111 [DBID]
DU-19111 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.666
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11097.84
ACD/KOC (pH 5.5): 27335.77
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 8684.92
ACD/KOC (pH 7.4): 21392.37
Polar Surface Area: 58 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 238.6±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-012  (Modified Grain method)
    Subcooled liquid VP: 7.54E-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):  0.175
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.835E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -9.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1621
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5373  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6410  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3385
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3456
 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 (7.54E-010 mm Hg)
  Log Koa (Koawin est  ): 14.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.8 
       Octanol/air (Koa) model:  228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6411 E-12 cm3/molecule-sec
      Half-Life =     1.005 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.062 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    :  1751
      Log Koc:  3.243 

 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 = 3.248 (BCF = 1769)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.207E+008  hours   (1.336E+007 days)
    Half-Life from Model Lake : 3.498E+009  hours   (1.458E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00815         24.1         1000       
   Water     2.75            4.32e+003    1000       
   Soil      79.5            8.64e+003    1000       
   Sediment  17.7            3.89e+004    0          
     Persistence Time: 9.48e+003 hr

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