ChemSpider 2D Image | BW9370000 | C6H5BrN2O2

BW9370000

  • Molecular FormulaC6H5BrN2O2
  • Average mass217.020 Da
  • Monoisotopic mass215.953430 Da
  • ChemSpider ID63320

More details:

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

3-12-00-01670 [Beilstein]
4-Brom-2-nitroanilin [German] [ACD/IUPAC Name]
4-Bromo-2-nitroaniline [ACD/IUPAC Name]
4-Bromo-2-nitroaniline [French] [ACD/IUPAC Name]
4-Bromo-2-nitrobenzenamine
4-Bromo-2-nitro-phenylamine
4-bromo-o-nitroaniline
875-51-4 [RN]
Benzenamine, 4-bromo-2-nitro- [ACD/Index Name]
BW9370000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00041312 [DBID]
652555_ALDRICH [DBID]
AC-907/25005375 [DBID]
AI3-15013 [DBID]
BRN 2210198 [DBID]
CCRIS 4693 [DBID]
NSC 10069 [DBID]
NSC 37396 [DBID]
NSC10069 [DBID]
NSC37396 [DBID]
More...
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      110-113 °C (Literature) Indofine [25-072]
      110-113 °C Alfa Aesar B25468
      110-112 °C Manchester Organics A16105
      111.5 °C Jean-Claude Bradley Open Melting Point Dataset 23558
      112 °C Jean-Claude Bradley Open Melting Point Dataset 4744
      111-114 °C Alfa Aesar B25468
      112-115 °C Oakwood
      110-113 °C (Literature) Indofine [25-072] , [25-072]
      110-113 °C Sigma-Aldrich ALDRICH-652555
      112-115 °C Oakwood 005887
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar B25468
      26-36/37 Alfa Aesar B25468
      H302-H315-H319-H335 Alfa Aesar B25468
      HARMFUL / IRRITANT Alfa Aesar B25468
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25468
      Warning Alfa Aesar B25468
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B25468
  • Gas Chromatography

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

Density: 1.8±0.1 g/cm3
Boiling Point: 308.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.5±22.3 °C
Index of Refraction: 1.670
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.28
ACD/KOC (pH 5.5): 591.05
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.28
ACD/KOC (pH 7.4): 591.05
Polar Surface Area: 72 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 119.7±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000141  (Modified Grain method)
    MP  (exp database):  111.5 deg C
    Subcooled liquid VP: 0.001 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):  117.1
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  497.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-008  atm-m3/mole
   Group Method:   7.56E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.438E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -5.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0049
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0874
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0579
 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):  0.133 Pa (0.001 mm Hg)
  Log Koa (Koawin est  ): 8.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  7.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000812 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.00592 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8560 E-12 cm3/molecule-sec
      Half-Life =     2.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.39
      Log Koc:  1.931 

 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 = 1.540 (BCF = 34.64)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.317E+004  hours   (548.7 days)
    Half-Life from Model Lake : 1.438E+005  hours   (5991 days)

 Removal In Wastewater Treatment:
    Total removal:               5.00  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.373           66.6         1000       
   Water     14.8            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.277           8.1e+003     0          
     Persistence Time: 1.51e+003 hr

Click to predict properties on the Chemicalize site


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