ChemSpider 2D Image | 1-(4-Bromo-3-chlorophenyl)ethanone | C8H6BrClO

1-(4-Bromo-3-chlorophenyl)ethanone

  • Molecular FormulaC8H6BrClO
  • Average mass233.490 Da
  • Monoisotopic mass231.929047 Da
  • ChemSpider ID11388968

More details:

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

1-(4-Brom-3-chlorphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Bromo-3-chlorophenyl)ethanone [ACD/IUPAC Name]
1-(4-Bromo-3-chlorophényl)éthanone [French] [ACD/IUPAC Name]
3114-31-6 [RN]
Ethanone, 1-(4-bromo-3-chlorophenyl)- [ACD/Index Name]
[3114-31-6] [RN]
1-(4-Bromo-3-chlorophenyl)ethan-1-one
1-(4-bromo-3-chlorophenyl)ethanone(wxc05837)
4`-bromo-3`-chloloacetophenone
4-bromo-3-chloloacetophenone
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: 1.6±0.1 g/cm3
    Boiling Point: 310.3±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 141.5±25.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 48.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 136.98
    ACD/KOC (pH 5.5): 1177.65
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.98
    ACD/KOC (pH 7.4): 1177.65
    Polar Surface Area: 17 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 149.1±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00473  (Modified Grain method)
    Subcooled liquid VP: 0.0103 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):  53.05
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  412.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-006  atm-m3/mole
   Group Method:   3.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.739E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -3.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3505
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1698  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3333
   Biowin6 (MITI Non-Linear Model):   0.1520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3239
 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):  1.37 Pa (0.0103 mm Hg)
  Log Koa (Koawin est  ): 7.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-006 
       Octanol/air (Koa) model:  3.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-005 
       Mackay model           :  0.000175 
       Octanol/air (Koa) model:  0.000269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4287 E-12 cm3/molecule-sec
      Half-Life =    24.950 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000127 (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 = 0.930 (BCF = 8.516)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      232.1  hours   (9.672 days)
    Half-Life from Model Lake :       2661  hours   (110.9 days)

 Removal In Wastewater Treatment:
    Total removal:               8.12  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.78  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       2.53            599          1000       
   Water     18.1            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.665           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement