ChemSpider 2D Image | 2-Bromo-3,5-dinitroaniline | C6H4BrN3O4

2-Bromo-3,5-dinitroaniline

  • Molecular FormulaC6H4BrN3O4
  • Average mass262.018 Da
  • Monoisotopic mass260.938507 Da
  • ChemSpider ID540100

More details:

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

2-Brom-3,5-dinitroanilin [German] [ACD/IUPAC Name]
2-Bromo-3,5-dinitroaniline [ACD/IUPAC Name]
2-Bromo-3,5-dinitroaniline [French] [ACD/IUPAC Name]
2-Bromo-3,5-dinitrobenzenamine
Benzenamine, 2-bromo-3,5-dinitro- [ACD/Index Name]
116529-41-0 [RN]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 375.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 180.9±26.5 °C
Index of Refraction: 1.707
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.77
ACD/KOC (pH 5.5): 305.20
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.77
ACD/KOC (pH 7.4): 305.20
Polar Surface Area: 118 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 80.9±3.0 dyne/cm
Molar Volume: 131.6±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-006  (Modified Grain method)
    Subcooled liquid VP: 4.14E-005 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):  279.2
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   6.29E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.495E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3314
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0100  (months      )
   Biowin4 (Primary Survey Model) :   2.9911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4170
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0607
 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):  0.00552 Pa (4.14E-005 mm Hg)
  Log Koa (Koawin est  ): 11.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000543 
       Octanol/air (Koa) model:  0.0771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0193 
       Mackay model           :  0.0417 
       Octanol/air (Koa) model:  0.86 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2356 E-12 cm3/molecule-sec
      Half-Life =    45.407 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.5
      Log Koc:  2.002 

 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 = 0.978 (BCF = 9.504)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.507E+007  hours   (6.278E+005 days)
    Half-Life from Model Lake : 1.644E+008  hours   (6.849E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.000424        1.09e+003    1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.098           1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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