ChemSpider 2D Image | 4-(3,5-Dichlorophenoxy)-3-nitrobenzamide | C13H8Cl2N2O4

4-(3,5-Dichlorophenoxy)-3-nitrobenzamide

  • Molecular FormulaC13H8Cl2N2O4
  • Average mass327.120 Da
  • Monoisotopic mass325.986115 Da
  • ChemSpider ID2025011

More details:






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

4-(3,5-Dichlorophenoxy)-3-nitrobenzamide [ACD/IUPAC Name]
4-(3,5-Dichlorophénoxy)-3-nitrobenzamide [French] [ACD/IUPAC Name]
4-(3,5-Dichlorphenoxy)-3-nitrobenzamid [German] [ACD/IUPAC Name]
Benzamide, 4-(3,5-dichlorophenoxy)-3-nitro- [ACD/Index Name]

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

Maybridge1_008613 [DBID]
ZINC00118733 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 430.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.9±28.7 °C
Index of Refraction: 1.647
Molar Refractivity: 78.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 931.88
ACD/KOC (pH 5.5): 4645.87
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 931.88
ACD/KOC (pH 7.4): 4645.87
Polar Surface Area: 98 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 61.3±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-010  (Modified Grain method)
    Subcooled liquid VP: 5.77E-008 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):  8.409
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.517E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2640
   Biowin2 (Non-Linear Model)     :   0.0378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7811  (months      )
   Biowin4 (Primary Survey Model) :   3.2193  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0651
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1450
 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):  7.69E-006 Pa (5.77E-008 mm Hg)
  Log Koa (Koawin est  ): 14.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  65.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1662 E-12 cm3/molecule-sec
      Half-Life =     2.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2472
      Log Koc:  3.393 

 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 = 1.657 (BCF = 45.43)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+010  hours   (4.202E+008 days)
    Half-Life from Model Lake :   1.1E+011  hours   (4.584E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       1.16e-005       61.6         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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