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ChemSpider 2D Image | 2,4-Dichloro-N-(2,4-dichloro-6-nitrophenyl)benzamide | C13H6Cl4N2O3

2,4-Dichloro-N-(2,4-dichloro-6-nitrophenyl)benzamide

  • Molecular FormulaC13H6Cl4N2O3
  • Average mass380.010 Da
  • Monoisotopic mass377.913239 Da
  • ChemSpider ID3138877

More details:

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

2,4-Dichlor-N-(2,4-dichlor-6-nitrophenyl)benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-(2,4-dichloro-6-nitrophenyl)benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-(2,4-dichloro-6-nitrophényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-(2,4-dichloro-6-nitrophenyl)- [ACD/Index Name]

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

ZINC04756470 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 418.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 206.8±28.7 °C
Index of Refraction: 1.688
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6827.20
ACD/KOC (pH 5.5): 19324.40
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6674.21
ACD/KOC (pH 7.4): 18891.34
Polar Surface Area: 75 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 227.9±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  0.1638
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.487E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -8.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2579
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3092  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7352  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4136
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0321
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 13.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  9.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9237 E-12 cm3/molecule-sec
      Half-Life =    11.580 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3065
      Log Koc:  3.486 

 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 = 2.911 (BCF = 815)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.589E+007  hours   (1.495E+006 days)
    Half-Life from Model Lake : 3.915E+008  hours   (1.631E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00372         278          1000       
   Water     3.37            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  8.07            3.89e+004    0          
     Persistence Time: 8.8e+003 hr

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