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ChemSpider 2D Image | Bis (trifluoromethyl)acetophenone | C10H6F6O

Bis (trifluoromethyl)acetophenone

  • Molecular FormulaC10H6F6O
  • Average mass256.145 Da
  • Monoisotopic mass256.032288 Da
  • ChemSpider ID108519

More details:

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

1-[3,5-Bis(trifluormethyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-one [ACD/IUPAC Name]
1-[3,5-Bis(trifluoromethyl)phenyl]ethanone [ACD/IUPAC Name]
1-[3,5-Bis(trifluorométhyl)phényl]éthanone [French] [ACD/IUPAC Name]
1-Acetyl-3,5-bis(trifluoromethyl)benzene
2384789 [Beilstein]
250-023-7 [EINECS]
3',5'-Bis(trifluoromethyl)acetophenone [ACD/IUPAC Name]
3′,5′-Bis(trifluoromethyl)acetophenone [ACD/IUPAC Name]
30071-93-3 [RN]
More...

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

MFCD00009910 [DBID] [MDL number]
263362_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00163156 [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: 162.7±35.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 82.2±0.0 °C
Index of Refraction: 1.407
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 456.35
ACD/KOC (pH 5.5): 2786.94
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 456.35
ACD/KOC (pH 7.4): 2786.94
Polar Surface Area: 17 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 21.9±3.0 dyne/cm
Molar Volume: 188.0±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.332  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.44
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.068E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -1.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4084
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5847  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9072  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1972
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0783
 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):  40.7 Pa (0.305 mm Hg)
  Log Koa (Koawin est  ): 5.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-008 
       Octanol/air (Koa) model:  3.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-006 
       Mackay model           :  5.9E-006 
       Octanol/air (Koa) model:  2.58E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1208 E-12 cm3/molecule-sec
      Half-Life =    88.528 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2353
      Log Koc:  3.372 

 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 = 1.232 (BCF = 17.05)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000741 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.898  hours
    Half-Life from Model Lake :      165.8  hours   (6.909 days)

 Removal In Wastewater Treatment:
    Total removal:              34.50  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    13.70  percent
    Total to Air:               20.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.03            2.12e+003    1000       
   Water     5.22            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  0.75            3.89e+004    0          
     Persistence Time: 2.24e+003 hr

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