ChemSpider 2D Image | 1-Bromo-3,3,3-trifluoroacetone | C3H2BrF3O

1-Bromo-3,3,3-trifluoroacetone

  • Molecular FormulaC3H2BrF3O
  • Average mass190.947 Da
  • Monoisotopic mass189.924103 Da
  • ChemSpider ID71341

More details:

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

1-Bromo-3,3,3-trifluoroacetone [ACD/IUPAC Name]
207-071-9 [EINECS]
2-Propanone, 3-bromo-1,1,1-trifluoro- [ACD/Index Name]
3-Brom-1,1,1-trifluoraceton [German] [ACD/IUPAC Name]
3-Bromo-1,1,1-trifluoro-2-propanone
3-Bromo-1,1,1-trifluoroacetone [ACD/IUPAC Name]
3-Bromo-1,1,1-trifluoroacétone [French] [ACD/IUPAC Name]
431-35-6 [RN]
FXFFV1E [WLN]
[431-35-6] [RN]
More...

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

1703387 [Beilstein] [DBID]
18545_FLUKA [DBID]
374059_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00035300 [DBID]
MFCD00039237 [DBID] [MDL number]
ZINC02579119 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 87.7±0.0 °C at 760 mmHg
Vapour Pressure: 63.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.8±3.0 kJ/mol
Flash Point: 5.0±0.0 °C
Index of Refraction: 1.378
Molar Refractivity: 24.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.78
ACD/KOC (pH 5.5): 122.10
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.78
ACD/KOC (pH 7.4): 122.10
Polar Surface Area: 17 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 104.7±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.734e+004
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9022.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.521E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -2.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0969
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4601
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8293
 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):  3.93E+003 Pa (29.5 mm Hg)
  Log Koa (Koawin est  ): 3.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-010 
       Octanol/air (Koa) model:  4.42E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-008 
       Mackay model           :  6.1E-008 
       Octanol/air (Koa) model:  3.53E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0288 E-12 cm3/molecule-sec
      Half-Life =   371.812 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.43E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.86
      Log Koc:  1.227 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.39  hours
    Half-Life from Model Lake :      327.4  hours   (13.64 days)

 Removal In Wastewater Treatment:
    Total removal:               4.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                2.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.2            8.92e+003    1000       
   Water     49.2            900          1000       
   Soil      39.5            1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 465 hr

Click to predict properties on the Chemicalize site


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