ChemSpider 2D Image | CHF-5022 | C17H12F4O2

CHF-5022

  • Molecular FormulaC17H12F4O2
  • Average mass324.270 Da
  • Monoisotopic mass324.077332 Da
  • ChemSpider ID8646889

More details:






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

1-[2-Fluor-4'-(trifluormethyl)-4-biphenylyl]cyclopropancarbonsäure [German] [ACD/IUPAC Name]
1-[2-Fluoro-4'-(trifluoromethyl)-4-biphenylyl]cyclopropanecarboxylic acid [ACD/IUPAC Name]
1-[2-fluoro-4'-(trifluoromethyl)biphenyl-4-yl]cyclopropanecarboxylic acid
749269-77-0 [RN]
Acide 1-[2-fluoro-4'-(trifluorométhyl)-4-biphénylyl]cyclopropanecarboxylique [French] [ACD/IUPAC Name]
CHF-5022
Cyclopropanecarboxylic acid, 1-[2-fluoro-4'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]- [ACD/Index Name]
JO8EVV007Q
1-(2-Fluoro-4'-trifluoromethyl-biphenyl-4-yl)-cyclopropanecarboxylic acid
1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropanecarboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 405.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 199.2±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 15.64
ACD/KOC (pH 5.5): 59.10
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.39
Polar Surface Area: 37 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 231.1±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-007  (Modified Grain method)
    Subcooled liquid VP: 9.01E-006 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):  0.9406
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -5.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8485
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7151  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1627
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2194
 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):  0.0012 Pa (9.01E-006 mm Hg)
  Log Koa (Koawin est  ): 11.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0025 
       Octanol/air (Koa) model:  0.0288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0827 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.698 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9223 E-12 cm3/molecule-sec
      Half-Life =     2.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.817E+004
      Log Koc:  4.582 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.934E+004  hours   (1639 days)
    Half-Life from Model Lake : 4.293E+005  hours   (1.789E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.0334          52.2         1000       
   Water     2.9             4.32e+003    1000       
   Soil      79.1            8.64e+003    1000       
   Sediment  17.9            3.89e+004    0          
     Persistence Time: 8.95e+003 hr




                    

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