ChemSpider 2D Image | 1-Bromo-3-methyl-2-butanone | C5H9BrO

1-Bromo-3-methyl-2-butanone

  • Molecular FormulaC5H9BrO
  • Average mass165.028 Da
  • Monoisotopic mass163.983673 Da
  • ChemSpider ID9074297

More details:

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

19967-55-6 [RN]
1-Brom-3-methyl-2-butanon [German] [ACD/IUPAC Name]
1-Bromo-3-methyl-2-butanone [ACD/IUPAC Name]
1-Bromo-3-méthyl-2-butanone [French] [ACD/IUPAC Name]
1-bromo-3-methylbutan-2-one
2-Butanone, 1-bromo-3-methyl- [ACD/Index Name]
[19967-55-6] [RN]
1-Bromo-3,3-dimethyl-2-propanone
1-bromo-3-methyl-2-butanone(wxg02056)
1-Bromo-3-methyl-butan-2-one
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: 1.4±0.1 g/cm3
Boiling Point: 164.2±13.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 56.0±7.2 °C
Index of Refraction: 1.453
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.95
ACD/KOC (pH 5.5): 139.41
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.95
ACD/KOC (pH 7.4): 139.41
Polar Surface Area: 17 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 121.7±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8779
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-005  atm-m3/mole
   Group Method:   3.70E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.820E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -3.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6296
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8409  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4352
   Biowin6 (MITI Non-Linear Model):   0.1690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5043
 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):  485 Pa (3.64 mm Hg)
  Log Koa (Koawin est  ): 4.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-009 
       Octanol/air (Koa) model:  6.22E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-007 
       Mackay model           :  4.95E-007 
       Octanol/air (Koa) model:  4.98E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7119 E-12 cm3/molecule-sec
      Half-Life =     3.944 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.59E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.67
      Log Koc:  1.067 

 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 = 0.083 (BCF = 1.211)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      21.64  hours
    Half-Life from Model Lake :      343.8  hours   (14.32 days)

 Removal In Wastewater Treatment:
    Total removal:               3.83  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                1.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.93            94.7         1000       
   Water     42.2            360          1000       
   Soil      49.8            720          1000       
   Sediment  0.0848          3.24e+003    0          
     Persistence Time: 324 hr

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