ChemSpider 2D Image | 3,5-Dichloro-N-(2,5-dichlorophenyl)-2-hydroxybenzamide | C13H7Cl4NO2

3,5-Dichloro-N-(2,5-dichlorophenyl)-2-hydroxybenzamide

  • Molecular FormulaC13H7Cl4NO2
  • Average mass351.012 Da
  • Monoisotopic mass348.923096 Da
  • ChemSpider ID931561

More details:

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

3,5-Dichlor-N-(2,5-dichlorphenyl)-2-hydroxybenzamid [German] [ACD/IUPAC Name]
3,5-Dichloro-N-(2,5-dichlorophenyl)-2-hydroxybenzamide [ACD/IUPAC Name]
3,5-Dichloro-N-(2,5-dichlorophényl)-2-hydroxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dichloro-N-(2,5-dichlorophenyl)-2-hydroxy- [ACD/Index Name]
113928-63-5 [RN]
3,5-Dichloro-N-(2,5-dichloro-phenyl)-2-hydroxy-benzamide
C13H7Cl4NO2

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

BAS 00327135 [DBID]
ZINC00813249 [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: 400.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 196.0±28.7 °C
    Index of Refraction: 1.693
    Molar Refractivity: 82.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.35
    ACD/LogD (pH 5.5): 5.96
    ACD/BCF (pH 5.5): 19156.46
    ACD/KOC (pH 5.5): 38268.16
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 1302.14
    ACD/KOC (pH 7.4): 2601.24
    Polar Surface Area: 49 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 214.5±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-011  (Modified Grain method)
    Subcooled liquid VP: 7.55E-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):  0.6762
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.065E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -8.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1767
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5992  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9251  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0755
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7373
 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-006 Pa (7.55E-009 mm Hg)
  Log Koa (Koawin est  ): 14.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98 
       Octanol/air (Koa) model:  25.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9702 E-12 cm3/molecule-sec
      Half-Life =     3.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4304
      Log Koc:  3.634 

 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 = 2.990 (BCF = 976.6)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.276E+007  hours   (9.482E+005 days)
    Half-Life from Model Lake : 2.483E+008  hours   (1.034E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.00902         86.4         1000       
   Water     2.37            4.32e+003    1000       
   Soil      75.3            8.64e+003    1000       
   Sediment  22.3            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

    Click to predict properties on the Chemicalize site


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