ChemSpider 2D Image | 2-Bromoisobutyrophenone | C10H11BrO

2-Bromoisobutyrophenone

  • Molecular FormulaC10H11BrO
  • Average mass227.098 Da
  • Monoisotopic mass225.999313 Da
  • ChemSpider ID59702

More details:

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

10409-54-8 [RN]
1-Propanone, 2-bromo-2-methyl-1-phenyl- [ACD/Index Name]
233-879-6 [EINECS]
2-Brom-2-methyl-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
2-Bromo-2-methyl-1-phenyl-1-propanone [ACD/IUPAC Name]
2-Bromo-2-méthyl-1-phényl-1-propanone [French] [ACD/IUPAC Name]
2-Bromo-2-Methyl-1-Phenylpropan-1-One
2-BROMO-2-METHYLPROPIOPHENONE
2-Bromoisobutyrophenone
MFCD00000124 [MDL number]
More...

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

B69204_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00153526 [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: 253.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 48.2±7.2 °C
Index of Refraction: 1.550
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.56
ACD/KOC (pH 5.5): 1266.13
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.56
ACD/KOC (pH 7.4): 1266.13
Polar Surface Area: 17 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 167.2±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00547  (Modified Grain method)
    Subcooled liquid VP: 0.0104 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):  107.7
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  396.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -4.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5442
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3605
   Biowin6 (MITI Non-Linear Model):   0.0621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0509
 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):  1.39 Pa (0.0104 mm Hg)
  Log Koa (Koawin est  ): 6.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-006 
       Octanol/air (Koa) model:  2.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-005 
       Mackay model           :  0.000173 
       Octanol/air (Koa) model:  0.000188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1120 E-12 cm3/molecule-sec
      Half-Life =     5.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.6
      Log Koc:  2.309 

 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 = 0.684 (BCF = 4.83)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      444.9  hours   (18.54 days)
    Half-Life from Model Lake :       4980  hours   (207.5 days)

 Removal In Wastewater Treatment:
    Total removal:               4.96  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            122          1000       
   Water     19.3            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  0.346           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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