ChemSpider 2D Image | 1-[4-(Bromomethyl)phenyl]ethanone | C9H9BrO

1-[4-(Bromomethyl)phenyl]ethanone

  • Molecular FormulaC9H9BrO
  • Average mass213.071 Da
  • Monoisotopic mass211.983673 Da
  • ChemSpider ID507433

More details:






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

1-[4-(Brommethyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(Bromomethyl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(Bromométhyl)phényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-(bromomethyl)phenyl]- [ACD/Index Name]
[51229-51-7] [RN]
1-​(4-​(bromomethyl)​phenyl)​ethanone
1-(4-(Benzyloxy)-3-methoxyphenyl)ethanone
1-(4-(Bromomethyl)phenyl)ethan-1-one
1-(4-(bromomethyl)phenyl)ethanone
1-(4-BROMOMETHYLPHENYL)ETHANONE
More...

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

CCRIS 4693 [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: 291.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 94.1±9.9 °C
Index of Refraction: 1.564
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.59
ACD/KOC (pH 5.5): 641.27
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.59
ACD/KOC (pH 7.4): 641.27
Polar Surface Area: 17 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 150.5±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00555  (Modified Grain method)
    Subcooled liquid VP: 0.0105 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):  241.7
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  534.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.438E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -4.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6068
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2703
   Biowin6 (MITI Non-Linear Model):   0.0487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3346
 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):  1.4 Pa (0.0105 mm Hg)
  Log Koa (Koawin est  ): 6.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  1.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  0.00014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1967 E-12 cm3/molecule-sec
      Half-Life =     4.869 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = 0.435 (BCF = 2.72)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      685.2  hours   (28.55 days)
    Half-Life from Model Lake :       7597  hours   (316.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.79            117          1000       
   Water     21.4            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.196           8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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