ChemSpider 2D Image | 2-Methylbenzoyl bromide | C8H7BrO

2-Methylbenzoyl bromide

  • Molecular FormulaC8H7BrO
  • Average mass199.045 Da
  • Monoisotopic mass197.968018 Da
  • ChemSpider ID2034234

More details:






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

2-Methylbenzoyl bromide [ACD/IUPAC Name]
2-Methylbenzoylbromid [German] [ACD/IUPAC Name]
Benzoyl bromide, 2-methyl- [ACD/Index Name]
Bromure de 2-méthylbenzoyle [French] [ACD/IUPAC Name]
2-methylbenzoyl bromide (en)

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

ZINC03848409 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 250.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 95.6±8.1 °C
Index of Refraction: 1.574
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 73.00
ACD/KOC (pH 5.5): 750.59
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 73.00
ACD/KOC (pH 7.4): 750.59
Polar Surface Area: 17 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 133.9±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0168  (Modified Grain method)
    Subcooled liquid VP: 0.0252 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):  750.4
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1718.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.864E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -2.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.6812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1943
   Biowin6 (MITI Non-Linear Model):   0.0807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  3.36 Pa (0.0252 mm Hg)
  Log Koa (Koawin est  ): 4.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-007 
       Octanol/air (Koa) model:  8.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-005 
       Mackay model           :  7.14E-005 
       Octanol/air (Koa) model:  6.62E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7762 E-12 cm3/molecule-sec
      Half-Life =     2.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.25
      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 = 0.896 (BCF = 7.878)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.12  hours
    Half-Life from Model Lake :      239.6  hours   (9.985 days)

 Removal In Wastewater Treatment:
    Total removal:               6.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                4.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.97            53.7         1000       
   Water     28.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 598 hr




                    

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