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Search term: 16184-89-7 (Found by approved synonym)
ChemSpider 2D Image | 4'-BROMO-2,2,2-TRIFLUOROACETOPHENONE | C8H4BrF3O

4'-BROMO-2,2,2-TRIFLUOROACETOPHENONE

  • Molecular FormulaC8H4BrF3O
  • Average mass253.016 Da
  • Monoisotopic mass251.939758 Da
  • ChemSpider ID524942

More details:

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

1-(4-Bromophenyl)-2,2,2-trifluoroethanone [ACD/IUPAC Name]
1-(4-Bromophényl)-2,2,2-trifluoroéthanone [French] [ACD/IUPAC Name]
1-(4-Bromphenyl)-2,2,2-trifluorethanon [German] [ACD/IUPAC Name]
16184-89-7 [RN]
4'-BROMO-2,2,2-TRIFLUOROACETOPHENONE
4'-Bromo-α,α,α-trifluoroacetophenone
4-Bromo-α,α,α-trifluoroacetophenone
Ethanone, 1-(4-bromophenyl)-2,2,2-trifluoro- [ACD/Index Name]
FXFFVR DE [WLN]
MFCD00191862 [MDL number]
More...

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

1956460 [DBID]
403229_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02556969 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 239.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 98.9±27.3 °C
Index of Refraction: 1.490
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.43
ACD/KOC (pH 5.5): 1048.35
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.43
ACD/KOC (pH 7.4): 1048.35
Polar Surface Area: 17 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 153.5±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0709  (Modified Grain method)
    Subcooled liquid VP: 0.0831 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):  64.99
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.632E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -2.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0032
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9686  (months      )
   Biowin4 (Primary Survey Model) :   3.0326  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3289
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0625
 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):  11.1 Pa (0.0831 mm Hg)
  Log Koa (Koawin est  ): 5.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-007 
       Octanol/air (Koa) model:  1.86E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.78E-006 
       Mackay model           :  2.17E-005 
       Octanol/air (Koa) model:  1.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1189 E-12 cm3/molecule-sec
      Half-Life =     9.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   114.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.57E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  329.7
      Log Koc:  2.518 

 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 = 0.754 (BCF = 5.676)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.86  hours   (1.328 days)
    Half-Life from Model Lake :      480.9  hours   (20.04 days)

 Removal In Wastewater Treatment:
    Total removal:               7.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.35  percent
    Total to Air:                1.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.13            229          1000       
   Water     15              1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  0.358           1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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