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ChemSpider 2D Image | 4,6-DINITRO-O-TOLUIDINE | C7H7N3O4

4,6-DINITRO-O-TOLUIDINE

  • Molecular FormulaC7H7N3O4
  • Average mass197.148 Da
  • Monoisotopic mass197.043655 Da
  • ChemSpider ID306233

More details:

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

2-Methyl-4,6-dinitroanilin [German] [ACD/IUPAC Name]
2-Methyl-4,6-dinitroaniline [ACD/IUPAC Name]
2-Méthyl-4,6-dinitroaniline [French] [ACD/IUPAC Name]
4,6-DINITRO-O-TOLUIDINE
7477-94-3 [RN]
Benzenamine, 2-methyl-4,6-dinitro- [ACD/Index Name]
"2-METHYL-4,6-DINITROANILINE"|"2-METHYL-4,6-DINITROANILINE"
(2-methyl-4,6-dinitrophenyl)amine
2-METHYL-4,6-DINITRO-ANILINE
2-METHYL-4,6-DINITROBENZENAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC402841 [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: 416.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.9±27.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 48.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 22.11
    ACD/KOC (pH 5.5): 319.21
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 22.11
    ACD/KOC (pH 7.4): 319.21
    Polar Surface Area: 118 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 131.7±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-013  (Modified Grain method)
    Subcooled liquid VP: 8.47E-011 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):  9.147e+004
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.115E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -18.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1691
   Biowin2 (Non-Linear Model)     :   0.0255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1740
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6561
 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):  1.13E-008 Pa (8.47E-011 mm Hg)
  Log Koa (Koawin est  ): 18.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  266 
       Octanol/air (Koa) model:  2.9E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2918 E-12 cm3/molecule-sec
      Half-Life =    36.656 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  430.5
      Log Koc:  2.634 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.107E+016  hours   (3.795E+015 days)
    Half-Life from Model Lake : 9.935E+017  hours   (4.14E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.9e-009        880          1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


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