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Search term: 2195-47-3 (Found by synonym)
ChemSpider 2D Image | (4-Fluorophenyl)(4-nitrophenyl)methanone | C13H8FNO3

(4-Fluorophenyl)(4-nitrophenyl)methanone

  • Molecular FormulaC13H8FNO3
  • Average mass245.206 Da
  • Monoisotopic mass245.048828 Da
  • ChemSpider ID88144

More details:

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

(4-Fluorophenyl)(4-nitrophenyl)methanone [ACD/IUPAC Name]
(4-Fluorophényl)(4-nitrophényl)méthanone [French] [ACD/IUPAC Name]
(4-Fluorphenyl)(4-nitrophenyl)methanon [German] [ACD/IUPAC Name]
Methanone, (4-fluorophenyl)(4-nitrophenyl)- [ACD/Index Name]
(4-fluorophenyl)-(4-nitrophenyl)methanone
(4-Nitrophenyl)(4-fluorophenyl)methanone
[2195-47-3] [RN]
2195-47-3 [RN]
22454-54-2 [RN]
4-Fluoro-4'-nitrobenzophenone
More...

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

Maybridge1_002217 [DBID]
NSC 141018 [DBID]
NSC141018 [DBID]
ZINC00132767 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 397.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.0±23.7 °C
Index of Refraction: 1.597
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.13
ACD/KOC (pH 5.5): 913.99
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.13
ACD/KOC (pH 7.4): 913.99
Polar Surface Area: 63 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 183.6±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-006  (Modified Grain method)
    Subcooled liquid VP: 8.55E-005 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):  20.29
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.202E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -6.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4774
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0583  (months      )
   Biowin4 (Primary Survey Model) :   3.3768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0041
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5333
 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):  0.0114 Pa (8.55E-005 mm Hg)
  Log Koa (Koawin est  ): 9.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000263 
       Octanol/air (Koa) model:  0.000993 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00942 
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.0736 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3818 E-12 cm3/molecule-sec
      Half-Life =     4.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2012
      Log Koc:  3.304 

 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 = 0.897 (BCF = 7.892)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.026E+005  hours   (4273 days)
    Half-Life from Model Lake : 1.119E+006  hours   (4.662E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0429          108          1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.385           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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