ChemSpider 2D Image | 1-Bromo-1-phenylacetone | C9H9BrO

1-Bromo-1-phenylacetone

  • Molecular FormulaC9H9BrO
  • Average mass213.071 Da
  • Monoisotopic mass211.983673 Da
  • ChemSpider ID82052

More details:

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

1-Brom-1-phenylaceton [German] [ACD/IUPAC Name]
1-Bromo-1-phenyl-2-propanone
1-Bromo-1-phenylacetone [ACD/IUPAC Name]
1-Bromo-1-phénylacétone [French] [ACD/IUPAC Name]
1-Bromo-1-phenylpropan-2-one
23022-83-5 [RN]
2-Propanone, 1-bromo-1-phenyl- [ACD/Index Name]
(S)-1-(1-BENZYLPIPERIDIN-4-YL)PYRROLIDINE-2-CARBOXYLIC ACID
(S)-N-[4'-benzyl)piperidino]proline
[23022-83-5] [RN]
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: 248.4±20.0 °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: 63.6±9.1 °C
    Index of Refraction: 1.557
    Molar Refractivity: 48.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 24.79
    ACD/KOC (pH 5.5): 346.45
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 24.79
    ACD/KOC (pH 7.4): 346.45
    Polar Surface Area: 17 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 149.8±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0135  (Modified Grain method)
    Subcooled liquid VP: 0.0177 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):  1216
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  992.03 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.113E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -4.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7349
   Biowin2 (Non-Linear Model)     :   0.0425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7568  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3245
   Biowin6 (MITI Non-Linear Model):   0.0783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4978
 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):  2.36 Pa (0.0177 mm Hg)
  Log Koa (Koawin est  ): 6.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-006 
       Octanol/air (Koa) model:  7.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.59E-005 
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  5.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5203 E-12 cm3/molecule-sec
      Half-Life =     4.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.9
      Log Koc:  2.149 

 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 = 0.642 (BCF = 4.385)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1855  hours   (77.31 days)
    Half-Life from Model Lake : 2.036E+004  hours   (848.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.17            102          1000       
   Water     31.4            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 480 hr

    Click to predict properties on the Chemicalize site


    Advertisement