ChemSpider 2D Image | 5-chloro-4-methyl-2-nitroaniline | C7H7ClN2O2

5-chloro-4-methyl-2-nitroaniline

  • Molecular FormulaC7H7ClN2O2
  • Average mass186.596 Da
  • Monoisotopic mass186.019608 Da
  • ChemSpider ID220502

More details:

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

5-Chlor-4-methyl-2-nitroanilin [German] [ACD/IUPAC Name]
5-chloro-4-methyl-2-nitroaniline [ACD/IUPAC Name]
5-Chloro-4-méthyl-2-nitroaniline [French] [ACD/IUPAC Name]
5-Chloro-4-methyl-2-nitrobenzenamine
7149-80-6 [RN]
Benzenamine, 5-chloro-4-methyl-2-nitro- [ACD/Index Name]
MFCD00034066 [MDL number]
(5-chloro-4-methyl-2-nitrophenyl)amine
4-amino-2-chloro-5-nitrotoluene
5-Chloro-2-nitro-p-toluidine
More...

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

ACMC-209oix [DBID]
AGN-PC-0JNQFG [DBID]
BR-73089 [DBID]
CCRIS 4693 [DBID]
HC-2909 [DBID]
NSC72334 [DBID]
SBB003703 [DBID]
TL80074081 [DBID]
ZINC04284009 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar A19148
      26-36/37 Alfa Aesar A19148
      H302-H315-H319-H335 Alfa Aesar A19148
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A19148
      Warning Alfa Aesar A19148
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A19148

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

Density: 1.4±0.1 g/cm3
Boiling Point: 339.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.0±26.5 °C
Index of Refraction: 1.628
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 55.13
ACD/KOC (pH 5.5): 613.90
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 55.13
ACD/KOC (pH 7.4): 613.90
Polar Surface Area: 72 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 131.8±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000168  (Modified Grain method)
    Subcooled liquid VP: 0.00103 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):  92.66
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.85 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-007  atm-m3/mole
   Group Method:   1.65E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.452E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -5.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0078
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2008  (months      )
   Biowin4 (Primary Survey Model) :   3.1279  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1242
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6207
 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):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 8.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  7.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.00578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7377 E-12 cm3/molecule-sec
      Half-Life =     0.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  141.2
      Log Koc:  2.150 

 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 = 1.772 (BCF = 59.15)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5970  hours   (248.7 days)
    Half-Life from Model Lake : 6.524E+004  hours   (2718 days)

 Removal In Wastewater Treatment:
    Total removal:               7.94  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.284           21.9         1000       
   Water     13              1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.54            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

Click to predict properties on the Chemicalize site


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