ChemSpider 2D Image | MFCD00584535 | C13H8Cl2N2O3

MFCD00584535

  • Molecular FormulaC13H8Cl2N2O3
  • Average mass311.120 Da
  • Monoisotopic mass309.991211 Da
  • ChemSpider ID620461

More details:

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

2-Chlor-N-(4-chlorphenyl)-5-nitrobenzamid [German] [ACD/IUPAC Name]
2-Chloro-N-(4-chlorophenyl)-5-nitrobenzamide [ACD/IUPAC Name]
2-Chloro-N-(4-chlorophényl)-5-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-(4-chlorophenyl)-5-nitro- [ACD/Index Name]
MFCD00584535
(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)carboxamide
2-Chloro-N-(4-chloro-phenyl)-5-nitro-benzamide
54253-05-3 [RN]

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

BIM-0006495.P001 [DBID]
CBMicro_006618 [DBID]
ZINC00103124 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 386.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.6±27.9 °C
    Index of Refraction: 1.681
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 422.76
    ACD/KOC (pH 5.5): 2638.51
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 422.63
    ACD/KOC (pH 7.4): 2637.69
    Polar Surface Area: 75 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 204.0±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-009  (Modified Grain method)
    Subcooled liquid VP: 1.43E-007 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):  2.416
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.508E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -9.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1397
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8746  (months      )
   Biowin4 (Primary Survey Model) :   3.1652  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2045
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4184
 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):  1.91E-005 Pa (1.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  14.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.85 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7815 E-12 cm3/molecule-sec
      Half-Life =     2.828 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1121
      Log Koc:  3.050 

 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 = 2.231 (BCF = 170.2)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.897E+008  hours   (1.624E+007 days)
    Half-Life from Model Lake : 4.251E+009  hours   (1.771E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.000115        67.9         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement