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ChemSpider 2D Image | 4-Chloro-N-(5-chloro-2-hydroxyphenyl)-2-nitrobenzamide | C13H8Cl2N2O4

4-Chloro-N-(5-chloro-2-hydroxyphenyl)-2-nitrobenzamide

  • Molecular FormulaC13H8Cl2N2O4
  • Average mass327.120 Da
  • Monoisotopic mass325.986115 Da
  • ChemSpider ID3088213

More details:

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

4-Chlor-N-(5-chlor-2-hydroxyphenyl)-2-nitrobenzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(5-chloro-2-hydroxyphenyl)-2-nitrobenzamide [ACD/IUPAC Name]
4-Chloro-N-(5-chloro-2-hydroxyphényl)-2-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-(5-chloro-2-hydroxyphenyl)-2-nitro- [ACD/Index Name]
4-Chloro-N-(5-chloro-2-hydroxy-phenyl)-2-nitro-benzamide
692770-45-9 [RN]

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

ZINC00467177 [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: 415.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 205.0±28.7 °C
    Index of Refraction: 1.709
    Molar Refractivity: 79.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 533.21
    ACD/KOC (pH 5.5): 3115.07
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 517.27
    ACD/KOC (pH 7.4): 3021.92
    Polar Surface Area: 95 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 71.7±3.0 dyne/cm
    Molar Volume: 202.5±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-011  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  2.769
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.451E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -13.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2479
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8956  (months      )
   Biowin4 (Primary Survey Model) :   3.1818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1961
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2423
 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):  3.17E-007 Pa (2.38E-009 mm Hg)
  Log Koa (Koawin est  ): 17.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45 
       Octanol/air (Koa) model:  9.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2624 E-12 cm3/molecule-sec
      Half-Life =     1.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1854
      Log Koc:  3.268 

 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 = 1.692 (BCF = 49.24)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.851E+012  hours   (1.604E+011 days)
    Half-Life from Model Lake : 4.201E+013  hours   (1.75E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       6.96e-007       41           1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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