ChemSpider 2D Image | 5-Bromo-2-nitroaniline | C6H5BrN2O2

5-Bromo-2-nitroaniline

  • Molecular FormulaC6H5BrN2O2
  • Average mass217.020 Da
  • Monoisotopic mass215.953430 Da
  • ChemSpider ID4474169

More details:

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

5228-61-5 [RN]
5-Brom-2-nitroanilin [German] [ACD/IUPAC Name]
5-Bromo-2-nitroaniline [ACD/IUPAC Name]
5-Bromo-2-nitroaniline [French] [ACD/IUPAC Name]
Benzenamine, 5-bromo-2-nitro- [ACD/Index Name]
[5228-61-5] [RN]
2-Amino-4-bromonitrobenzene
2-Methylpyrimidine [ACD/IUPAC Name]
5-BROMO-2-NITRO ANILINE
5-Bromo-2-nitroaniline?
More...

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

CCRIS 4693 [DBID]
ghl.PDMitscherleg0.918 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 331.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 154.6±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: 2.82
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.71
    ACD/KOC (pH 5.5): 578.22
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.71
    ACD/KOC (pH 7.4): 578.22
    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):  0.000157  (Modified Grain method)
    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]:  3.829E-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 =   8.4692 E-12 cm3/molecule-sec
      Half-Life =     1.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.155 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       0.328           30.3         1000       
   Water     15.5            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.289           8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement