ChemSpider 2D Image | 2-Chloro-N-(2,4-dimethyl-6-nitrophenyl)-5-nitrobenzamide | C15H12ClN3O5

2-Chloro-N-(2,4-dimethyl-6-nitrophenyl)-5-nitrobenzamide

  • Molecular FormulaC15H12ClN3O5
  • Average mass349.726 Da
  • Monoisotopic mass349.046539 Da
  • ChemSpider ID3589734

More details:

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

2-Chlor-N-(2,4-dimethyl-6-nitrophenyl)-5-nitrobenzamid [German] [ACD/IUPAC Name]
2-Chloro-N-(2,4-dimethyl-6-nitrophenyl)-5-nitrobenzamide [ACD/IUPAC Name]
2-Chloro-N-(2,4-diméthyl-6-nitrophényl)-5-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-(2,4-dimethyl-6-nitrophenyl)-5-nitro- [ACD/Index Name]
2-Chloro-N-(2,4-dimethyl-6-nitro-phenyl)-5-nitro-benzamide
313250-59-8 [RN]
N-(4,6-dimethyl-2-nitrophenyl)(2-chloro-5-nitrophenyl)carboxamide

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

A1759/0074706 [DBID]
EU-0051763 [DBID]
ZINC04278949 [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: 452.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.5±28.7 °C
Index of Refraction: 1.671
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1215.96
ACD/KOC (pH 5.5): 5620.62
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1215.00
ACD/KOC (pH 7.4): 5616.17
Polar Surface Area: 121 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 236.5±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-011  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  1.865
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.106E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -10.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1080
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6766  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4467
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7829
 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):  5.71E-007 Pa (4.28E-009 mm Hg)
  Log Koa (Koawin est  ): 14.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26 
       Octanol/air (Koa) model:  74.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0357 E-12 cm3/molecule-sec
      Half-Life =    10.328 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2182
      Log Koc:  3.339 

 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 = 2.125 (BCF = 133.3)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.912E+009  hours   (1.213E+008 days)
    Half-Life from Model Lake : 3.177E+010  hours   (1.324E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.000205        248          1000       
   Water     4.48            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.782           3.89e+004    0          
     Persistence Time: 7.8e+003 hr

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