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Search term: 60956-26-5 (Found by approved synonym)
ChemSpider 2D Image | 4-Bromo-2-nitrotoluene | C7H6BrNO2

4-Bromo-2-nitrotoluene

  • Molecular FormulaC7H6BrNO2
  • Average mass216.032 Da
  • Monoisotopic mass214.958176 Da
  • ChemSpider ID110140

More details:

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

262-536-3 [EINECS]
4-Brom-1-methyl-2-nitrobenzol [German] [ACD/IUPAC Name]
4-Bromo-1-methyl-2-nitrobenzene [ACD/IUPAC Name]
4-Bromo-1-méthyl-2-nitrobenzène [French] [ACD/IUPAC Name]
4-Bromo-2-nitrotoluene
60956-26-5 [RN]
Benzene, 4-bromo-1-methyl-2-nitro- [ACD/Index Name]
[60956-26-5] [RN]
262-536-3MFCD00041243
2-Nitro-4-bromotoluene
More...

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

MFCD00041243 [DBID]
425230_ALDRICH [DBID]
BR-26173 [DBID]
CCRIS 4693 [DBID]
Maybridge1_002072 [DBID]
OS-1137 [DBID]
ZINC00132910 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 256.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 112.7±21.8 °C
Index of Refraction: 1.593
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.38
ACD/KOC (pH 5.5): 1080.02
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.38
ACD/KOC (pH 7.4): 1080.02
Polar Surface Area: 46 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 133.7±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00307  (Modified Grain method)
    Subcooled liquid VP: 0.00844 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):  24.77
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-006  atm-m3/mole
   Group Method:   1.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.523E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -3.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2840
   Biowin2 (Non-Linear Model)     :   0.0249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2056  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1147
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0360
 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):  1.13 Pa (0.00844 mm Hg)
  Log Koa (Koawin est  ): 6.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-006 
       Octanol/air (Koa) model:  1.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.63E-005 
       Mackay model           :  0.000213 
       Octanol/air (Koa) model:  9.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3183 E-12 cm3/molecule-sec
      Half-Life =    33.599 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 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 = 1.801 (BCF = 63.24)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      44.74  hours   (1.864 days)
    Half-Life from Model Lake :      611.4  hours   (25.47 days)

 Removal In Wastewater Treatment:
    Total removal:               9.44  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.28  percent
    Total to Air:                1.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.09            806          1000       
   Water     17.4            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.701           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

Click to predict properties on the Chemicalize site


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