ChemSpider 2D Image | 1,4-Bis(bromoacetyl)benzene | C10H8Br2O2

1,4-Bis(bromoacetyl)benzene

  • Molecular FormulaC10H8Br2O2
  • Average mass319.977 Da
  • Monoisotopic mass317.889099 Da
  • ChemSpider ID534170

More details:

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

1,1'-(1,4-Phenylen)bis(2-bromethanon) [German] [ACD/IUPAC Name]
1,1'-(1,4-Phenylene)bis(2-bromoethanone) [ACD/IUPAC Name]
1,1'-(1,4-Phénylène)bis(2-bromoéthanone) [French] [ACD/IUPAC Name]
1,4-Bis(bromoacetyl)benzene
Ethanone, 1,1'-(1,4-phenylene)bis[2-bromo- [ACD/Index Name]
2-bromo-1-[4-(2-bromoacetyl)phenyl]ethan-1-one
2-bromo-1-[4-(2-bromoacetyl)phenyl]ethanone
946-03-2 [RN]
ethanone, 1,???1-???(1,???4-???phenylene)???bis[2-???bromo-
Ethanone, 1,1'-(1,4-phenylene)bis[2-bromo- (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03073574 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 391.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 134.2±10.3 °C
Index of Refraction: 1.607
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 32.02
ACD/KOC (pH 5.5): 416.10
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 32.02
ACD/KOC (pH 7.4): 416.10
Polar Surface Area: 34 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 178.9±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  169.2
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1318.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-010  atm-m3/mole
   Group Method:   2.03E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.384E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -8.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5165
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5050  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3209
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4407
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 10.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.00278 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1415 E-12 cm3/molecule-sec
      Half-Life =     9.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   112.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.16
      Log Koc:  1.683 

 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 = 0.032 (BCF = 1.076)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.159E+005  hours   (2.15E+004 days)
    Half-Life from Model Lake : 5.628E+006  hours   (2.345E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0193          225          1000       
   Water     22.4            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.0905          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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