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Search term: FC1=CC=C(C(=O)C2=CC=CC=C2)C=C1 (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 4-Fluorobenzophenone | C13H9FO

4-Fluorobenzophenone

  • Molecular FormulaC13H9FO
  • Average mass200.208 Da
  • Monoisotopic mass200.063736 Da
  • ChemSpider ID60982

More details:






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

(4-Fluorophenyl)(phenyl)methanone [ACD/IUPAC Name]
(4-Fluorophényl)(phényl)méthanone [French] [ACD/IUPAC Name]
(4-fluorophenyl)phenylmethanone
(4-Fluorphenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
4-Fluorobenzophenone
Benzophenone, 4-fluoro-
Methanone, (4-fluorophenyl)phenyl- [ACD/Index Name]
p-fluorobenzophenone
(4-fluorophenyl)-phenylmethanone
[345-83-5]
More...

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

F7202_ALDRICH [DBID]
Maybridge4_003548 [DBID]
MFCD00000352 [DBID]
NCIOpen2_001224 [DBID]
NSC 88321 [DBID]
NSC88321 [DBID]
ZINC00105242 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 301.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 130.2±13.4 °C
Index of Refraction: 1.566
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.09
ACD/KOC (pH 5.5): 1026.72
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.09
ACD/KOC (pH 7.4): 1026.72
Polar Surface Area: 17 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 171.8±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000924  (Modified Grain method)
    Subcooled liquid VP: 0.0024 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):  60.42
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.029E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -4.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0228
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3256
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1965
 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):  0.32 Pa (0.0024 mm Hg)
  Log Koa (Koawin est  ): 7.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  5.92E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000339 
       Mackay model           :  0.000749 
       Octanol/air (Koa) model:  0.000473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0039 E-12 cm3/molecule-sec
      Half-Life =     2.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000544 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1745
      Log Koc:  3.242 

 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 = 1.038 (BCF = 10.9)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      366.4  hours   (15.27 days)
    Half-Life from Model Lake :       4116  hours   (171.5 days)

 Removal In Wastewater Treatment:
    Total removal:              10.15  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38            64.1         1000       
   Water     17.8            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.908           8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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