ChemSpider 2D Image | 4-(Bromomethyl)-3-nitrobenzoic acid | C8H6BrNO4

4-(Bromomethyl)-3-nitrobenzoic acid

  • Molecular FormulaC8H6BrNO4
  • Average mass260.042 Da
  • Monoisotopic mass258.947998 Da
  • ChemSpider ID116908

More details:

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

4-(Brommethyl)-3-nitrobenzoesäure [German] [ACD/IUPAC Name]
4-(Bromomethyl)-3-nitrobenzoic acid [ACD/IUPAC Name]
55715-03-2 [RN]
627-397-9 [EINECS]
Acide 4-(bromométhyl)-3-nitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(bromomethyl)-3-nitro- [ACD/Index Name]
WNR CVQ F1E [WLN]
[55715-03-2] [RN]
132386 [PubChem CID]
4-Bromomethyl-3-nitrobenzoic acid
More...

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

1970939 [Beilstein] [DBID]
17604_FLUKA [DBID]
20782-91-6 55715-03-2 [DBID]
423564_ALDRICH [DBID]
AG-205/15424370 [DBID]
CCRIS 4693 [DBID]
EU-0050907 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45 Alfa Aesar B25255
      34 Alfa Aesar B25255
      8 Alfa Aesar B25255
      Danger Alfa Aesar B25255
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B25255
      H314 Alfa Aesar B25255
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B25255

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

Density: 1.8±0.1 g/cm3
Boiling Point: 392.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 191.2±26.5 °C
Index of Refraction: 1.652
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.21
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 69.6±3.0 dyne/cm
Molar Volume: 143.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-006  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  52.74
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.555 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.298E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -8.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4494
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1936
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9530
 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):  0.00475 Pa (3.56E-005 mm Hg)
  Log Koa (Koawin est  ): 11.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000632 
       Octanol/air (Koa) model:  0.042 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0223 
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  0.771 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8746 E-12 cm3/molecule-sec
      Half-Life =    12.230 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.39
      Log Koc:  1.727 

 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: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.736E+007  hours   (7.232E+005 days)
    Half-Life from Model Lake : 1.893E+008  hours   (7.889E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.000455        294          1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

Click to predict properties on the Chemicalize site


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