ChemSpider 2D Image | o-Bromoacetophenone | C8H7BrO

o-Bromoacetophenone

  • Molecular FormulaC8H7BrO
  • Average mass199.045 Da
  • Monoisotopic mass197.968018 Da
  • ChemSpider ID67612

More details:






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

1-(2-Bromophenyl)ethanone [ACD/IUPAC Name]
1-(2-Bromophényl)éthanone [French] [ACD/IUPAC Name]
1-(2-Bromphenyl)ethanon [German] [ACD/IUPAC Name]
1-acetyl-2-bromobenzene
2142-69-0 [RN]
218-398-1 [EINECS]
2'-Bromoacetophenone
acetophenone, 2-bromo-
Acetophenone, 2'-bromo-
Acetophenone, o-bromo-
More...

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

183695_ALDRICH [DBID]
AI3-01857 [DBID]
AIDS017952 [DBID]
AIDS-017952 [DBID]
BR-48030 [DBID]
CCRIS 4693 [DBID]
NSC 6325 [DBID]
NSC155380 [DBID]
NSC6325 [DBID]
OS-7606 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 249.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 86.6±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: 2.28
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.83
ACD/KOC (pH 5.5): 468.88
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.83
ACD/KOC (pH 7.4): 468.88
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) =  2.28
       Exper. Ref:  Sangster (1993)

 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):  0.0308  (Modified Grain method)
    Subcooled liquid VP: 0.0432 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):  499.8
       log Kow used: 2.28 (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]:  1.614E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (exp database)
  Log Kaw used:  -3.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.076
      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  ): 6.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E-007 
       Octanol/air (Koa) model:  2.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-005 
       Mackay model           :  4.17E-005 
       Octanol/air (Koa) model:  2.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2209 E-12 cm3/molecule-sec
      Half-Life =     8.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   105.127 Hrs
   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    :  76.38
      Log Koc:  1.883 

 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 = 0.216 (BCF = 1.643)
       log Kow used: 2.28 (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:               2.85  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  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       2.77            210          1000       
   Water     25.5            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 913 hr




                    

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