ChemSpider 2D Image | 3'-BROMO-4'-METHYLACETOPHENONE | C9H9BrO

3'-BROMO-4'-METHYLACETOPHENONE

  • Molecular FormulaC9H9BrO
  • Average mass213.071 Da
  • Monoisotopic mass211.983673 Da
  • ChemSpider ID2557392

More details:






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

1-(3-Brom-4-methylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(3-Bromo-4-methylphenyl)ethanone [ACD/IUPAC Name]
1-(3-Bromo-4-méthylphényl)éthanone [French] [ACD/IUPAC Name]
3'-BROMO-4'-METHYLACETOPHENONE
40180-80-1 [RN]
Ethanone, 1-(3-bromo-4-methylphenyl)- [ACD/Index Name]
MFCD02683854 [MDL number]
[40180-80-1] [RN]
1-(3-bromo-4-methylphenyl)-1-ethanone
1-(3-bromo-4-methylphenyl)ethan-1-one
More...

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

579734_ALDRICH [DBID]
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: 279.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 85.5±11.3 °C
Index of Refraction: 1.549
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.25
ACD/KOC (pH 5.5): 914.77
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.25
ACD/KOC (pH 7.4): 914.77
Polar Surface Area: 17 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 153.4±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):  258.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0101  (Modified Grain method)
    Subcooled liquid VP: 0.0176 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):  82.53
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  552.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-006  atm-m3/mole
   Group Method:   4.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.431E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -3.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5973
   Biowin2 (Non-Linear Model)     :   0.1721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4293
   Biowin6 (MITI Non-Linear Model):   0.3537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2934
 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):  2.35 Pa (0.0176 mm Hg)
  Log Koa (Koawin est  ): 6.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-006 
       Octanol/air (Koa) model:  1.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-005 
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  0.000144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5680 E-12 cm3/molecule-sec
      Half-Life =     6.822 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    81.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.7
      Log Koc:  2.092 

 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 = 0.855 (BCF = 7.168)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      176.6  hours   (7.359 days)
    Half-Life from Model Lake :       2049  hours   (85.38 days)

 Removal In Wastewater Treatment:
    Total removal:               6.99  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.60  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.13            164          1000       
   Water     18.6            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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