ChemSpider 2D Image | 4-Bromo-2-chloro-6-nitroaniline | C6H4BrClN2O2

4-Bromo-2-chloro-6-nitroaniline

  • Molecular FormulaC6H4BrClN2O2
  • Average mass251.465 Da
  • Monoisotopic mass249.914459 Da
  • ChemSpider ID15445305

More details:

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

34033-41-5 [RN]
4-Brom-2-chlor-6-nitroanilin [German] [ACD/IUPAC Name]
4-Bromo-2-chloro-6-nitroaniline [ACD/IUPAC Name]
4-Bromo-2-chloro-6-nitroaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-bromo-2-chloro-6-nitro- [ACD/Index Name]
(4-bromo-2-chloro-6-nitrophenyl)amine
[34033-41-5] [RN]
2-Amino-5-bromo-3-chloronitrobenzene
2-Chloro-4-bromo-6-nitro aniline
4-Bromo-2-chloro-6-nitroanilin
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 306.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.7±3.0 kJ/mol
    Flash Point: 139.2±26.5 °C
    Index of Refraction: 1.677
    Molar Refractivity: 49.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 173.13
    ACD/KOC (pH 5.5): 1392.64
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 173.13
    ACD/KOC (pH 7.4): 1392.64
    Polar Surface Area: 72 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 65.7±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00032 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):  21.46
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-008  atm-m3/mole
   Group Method:   6.43E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.936E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -5.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2037
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9963  (months      )
   Biowin4 (Primary Survey Model) :   2.9493  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1919
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2489
 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):  0.0427 Pa (0.00032 mm Hg)
  Log Koa (Koawin est  ): 9.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-005 
       Octanol/air (Koa) model:  0.00044 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00253 
       Mackay model           :  0.00559 
       Octanol/air (Koa) model:  0.034 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1236 E-12 cm3/molecule-sec
      Half-Life =    86.533 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00406 (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 = 2.036 (BCF = 108.6)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.914E+004  hours   (797.7 days)
    Half-Life from Model Lake :  2.09E+005  hours   (8708 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.2             2.08e+003    1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.944           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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