ChemSpider 2D Image | 4-Bromo-2-butanone | C4H7BrO

4-Bromo-2-butanone

  • Molecular FormulaC4H7BrO
  • Average mass151.002 Da
  • Monoisotopic mass149.968018 Da
  • ChemSpider ID12287358

More details:

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

2-Butanone, 4-bromo- [ACD/Index Name]
4-Brom-2-butanon [German] [ACD/IUPAC Name]
4-Bromo-2-butanone [ACD/IUPAC Name]
4-Bromo-2-butanone [French] [ACD/IUPAC Name]
1-acetyl-2-bromoethane
28509-46-8 [RN]
4-Bromobutan-2-one
MFCD20483721

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

Density: 1.4±0.1 g/cm3
Boiling Point: 165.8±23.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 79.6±9.9 °C
Index of Refraction: 1.453
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.29
ACD/KOC (pH 5.5): 81.60
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.29
ACD/KOC (pH 7.4): 81.60
Polar Surface Area: 17 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 104.9±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.31e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-006  atm-m3/mole
   Group Method:   1.07E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.032E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -3.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6363
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8719  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5766
   Biowin6 (MITI Non-Linear Model):   0.3367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7757
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  717 Pa (5.38 mm Hg)
  Log Koa (Koawin est  ): 4.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-009 
       Octanol/air (Koa) model:  3.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-007 
       Mackay model           :  3.35E-007 
       Octanol/air (Koa) model:  2.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4442 E-12 cm3/molecule-sec
      Half-Life =     7.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    88.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.43E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.059
      Log Koc:  0.849 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      673.6  hours   (28.07 days)
    Half-Life from Model Lake :       7452  hours   (310.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.44            178          1000       
   Water     42.8            360          1000       
   Soil      51.7            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 399 hr

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