ChemSpider 2D Image | N-(2,5-Dimethylphenyl)-4-nitrobenzamide | C15H14N2O3

N-(2,5-Dimethylphenyl)-4-nitrobenzamide

  • Molecular FormulaC15H14N2O3
  • Average mass270.283 Da
  • Monoisotopic mass270.100433 Da
  • ChemSpider ID271034

More details:

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

109963-42-0 [RN]
Benzamide, N-(2,5-dimethylphenyl)-4-nitro- [ACD/Index Name]
MFCD00034007 [MDL number]
N-(2,5-Dimethylphenyl)-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethylphenyl)-4-nitrobenzamide [ACD/IUPAC Name]
N-(2,5-Diméthylphényl)-4-nitrobenzamide [French] [ACD/IUPAC Name]
N-(2,5-dimethylphenyl)-4-nitrobenzamide|4-NITROBENZO-2',5'-XYLIDIDE
4-NITROBENZO-2',5'-XYLIDIDE
N-(2,5-Dimethyl-phenyl)-4-nitro-benzamide

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

BIM-0009445.P001 [DBID]
CBMicro_009479 [DBID]
NSC204251 [DBID]
ZINC00300502 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H60906
      36/37/38 Alfa Aesar H60906
      H315-H319-H335 Alfa Aesar H60906
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H60906
      Warning Alfa Aesar H60906

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

Density: 1.3±0.1 g/cm3
Boiling Point: 360.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.0±27.9 °C
Index of Refraction: 1.644
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 337.94
ACD/KOC (pH 5.5): 2247.77
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 337.94
ACD/KOC (pH 7.4): 2247.73
Polar Surface Area: 75 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 212.7±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-009  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  18.47
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -9.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6333
   Biowin2 (Non-Linear Model)     :   0.6242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2284  (months      )
   Biowin4 (Primary Survey Model) :   3.4178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0125
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3574
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  1.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1629 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.782 (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 = 1.648 (BCF = 44.42)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+008  hours   (6.832E+006 days)
    Half-Life from Model Lake : 1.789E+009  hours   (7.454E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.000134        6.39         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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