ChemSpider 2D Image | 2-Bromo-1-(3,4-dimethylphenyl)ethanone | C10H11BrO

2-Bromo-1-(3,4-dimethylphenyl)ethanone

  • Molecular FormulaC10H11BrO
  • Average mass227.098 Da
  • Monoisotopic mass225.999313 Da
  • ChemSpider ID2934758

More details:

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

2-Brom-1-(3,4-dimethylphenyl)ethanon [German] [ACD/IUPAC Name]
2-Bromo-1-(3,4-dimethylphenyl)ethanone [ACD/IUPAC Name]
2-Bromo-1-(3,4-dimethyl-phenyl)-ethanone
2-Bromo-1-(3,4-diméthylphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-bromo-1-(3,4-dimethylphenyl)- [ACD/Index Name]
[2633-50-3] [RN]
2633-50-3 [RN]
2-Bromo-1-(3,4-dimethylphenyl)ethan-1-one
2-bromo-3,4-dimethylacetophenone
2-Bromo-3',4'-dimethylacetophenone
More...

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

Enamine_005157 [DBID]
ZINC03164298 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 292.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.2±3.0 kJ/mol
    Flash Point: 72.4±10.5 °C
    Index of Refraction: 1.557
    Molar Refractivity: 53.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 178.80
    ACD/KOC (pH 5.5): 1425.10
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 178.80
    ACD/KOC (pH 7.4): 1425.10
    Polar Surface Area: 17 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 166.7±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00165  (Modified Grain method)
    Subcooled liquid VP: 0.00451 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):  69.43
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-006  atm-m3/mole
   Group Method:   3.79E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.101E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -4.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7094
   Biowin2 (Non-Linear Model)     :   0.0187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4080
   Biowin6 (MITI Non-Linear Model):   0.0872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2006
 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):  0.601 Pa (0.00451 mm Hg)
  Log Koa (Koawin est  ): 7.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E-006 
       Octanol/air (Koa) model:  5.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00018 
       Mackay model           :  0.000399 
       Octanol/air (Koa) model:  0.000449 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1564 E-12 cm3/molecule-sec
      Half-Life =     1.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239
      Log Koc:  2.378 

 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 = 0.856 (BCF = 7.178)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      234.3  hours   (9.764 days)
    Half-Life from Model Lake :       2683  hours   (111.8 days)

 Removal In Wastewater Treatment:
    Total removal:               6.94  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.60  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            41.7         1000       
   Water     18.8            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.547           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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