ChemSpider 2D Image | 1-Bromoacetone | C3H5BrO

1-Bromoacetone

  • Molecular FormulaC3H5BrO
  • Average mass136.975 Da
  • Monoisotopic mass135.952377 Da
  • ChemSpider ID11223

More details:



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

1-Bromaceton [German] [ACD/IUPAC Name]
1-Bromoacetone [ACD/IUPAC Name]
1-Bromoacétone [French] [ACD/IUPAC Name]
1-bromopropan-2-one
209-928-2 [EINECS]
2-Propanone, 1-bromo- [ACD/Index Name]
598-31-2 [RN]
α-Bromoacetone
1-BROMO-2-PROPANONE
1-Bromo-propan-2-one
More...

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

BRN 0741886 [DBID]
HSDB 315 [DBID]
RCRA waste no. P017 [DBID]
RCRA waste number P017 [DBID]
UN1569 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 137.0±0.0 °C at 760 mmHg
Vapour Pressure: 7.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 75.3±7.2 °C
Index of Refraction: 1.449
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 47.39
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 47.39
Polar Surface Area: 17 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 88.4±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -36.5 deg C
    BP  (exp database):  138 deg C
    VP  (exp database):  9.00E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.963e+004
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0361e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-006  atm-m3/mole
   Group Method:   1.20E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.249E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -3.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6430
   Biowin2 (Non-Linear Model)     :   0.0212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9029  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5690
   Biowin6 (MITI Non-Linear Model):   0.3313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7497
 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):  1.2E+004 Pa (90 mm Hg)
  Log Koa (Koawin est  ): 3.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-010 
       Octanol/air (Koa) model:  1.36E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.03E-009 
       Mackay model           :  2E-008 
       Octanol/air (Koa) model:  1.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2981 E-12 cm3/molecule-sec
      Half-Life =    35.876 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.827
      Log Koc:  0.583 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       58.3  hours   (2.429 days)
    Half-Life from Model Lake :      734.1  hours   (30.59 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.78            861          1000       
   Water     44.3            360          1000       
   Soil      45.9            720          1000       
   Sediment  0.0819          3.24e+003    0          
     Persistence Time: 358 hr




                    

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