ChemSpider 2D Image | m-Bromoacetophenone | C8H7BrO

m-Bromoacetophenone

  • Molecular FormulaC8H7BrO
  • Average mass199.045 Da
  • Monoisotopic mass197.968018 Da
  • ChemSpider ID15644

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

m-Bromoacetophenone [Wiki]
1-(3-bromophenyl)ethan-1-one
1-(3-Bromophenyl)ethanone [ACD/IUPAC Name]
1-(3-Bromophényl)éthanone [French] [ACD/IUPAC Name]
1-(3-Bromphenyl)ethanon [German] [ACD/IUPAC Name]
3'-Bromoacetophenone
3-BROMOACETOPHENONE
Acetophenone, 3'-bromo-
Ethanone, 1- (3-bromophenyl)-
Ethanone, 1-(3-bromophenyl)- [ACD/Index Name]
More...

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

B56358_ALDRICH [DBID]
MFCD00000083 [DBID]
NSC 46620 [DBID]
NSC46620 [DBID]
ZINC00167233 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1349 (estimated with error: 89) NIST Spectra mainlib_231629, replib_8892
      1310.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 2142634; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
      1375.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 2142634; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 255.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 90.9±9.9 °C
Index of Refraction: 1.554
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.74
ACD/KOC (pH 5.5): 503.03
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.74
ACD/KOC (pH 7.4): 503.03
Polar Surface Area: 17 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 137.1±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
    Log Kow (Exper. database match) =  2.47
       Exper. Ref:  Dunn,WJ et al. (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.045  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  7.5 deg C
    BP  (exp database):  133 @ 19 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  344
       log Kow used: 2.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1728.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-006  atm-m3/mole
   Group Method:   4.55E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.426E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (exp database)
  Log Kaw used:  -3.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5493
   Biowin2 (Non-Linear Model)     :   0.1247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4378
   Biowin6 (MITI Non-Linear Model):   0.4049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0171
 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):  5.76 Pa (0.0432 mm Hg)
  Log Koa (Koawin est  ): 6.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E-007 
       Octanol/air (Koa) model:  4.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-005 
       Mackay model           :  4.17E-005 
       Octanol/air (Koa) model:  3.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6194 E-12 cm3/molecule-sec
      Half-Life =    17.269 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.82
      Log Koc:  1.874 

 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 = 0.362 (BCF = 2.301)
       log Kow used: 2.47 (expkow database)

 Volatilization from Water:
    Henry LC:  4.55E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        183  hours   (7.624 days)
    Half-Life from Model Lake :       2114  hours   (88.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.89            414          1000       
   Water     22.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.178           8.1e+003     0          
     Persistence Time: 973 hr




                    

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