ChemSpider 2D Image | itanapraced | C16H11Cl2FO2

itanapraced

  • Molecular FormulaC16H11Cl2FO2
  • Average mass325.162 Da
  • Monoisotopic mass324.012024 Da
  • ChemSpider ID8171990

More details:

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

1-(3',4'-Dichlor-2-fluor-4-biphenylyl)cyclopropancarbonsäure [German] [ACD/IUPAC Name]
1-(3',4'-Dichloro-2-fluoro-4-biphenylyl)cyclopropanecarboxylic acid [ACD/IUPAC Name]
1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecarboxylic acid
1-{3',4'-dichloro-2-fluoro-[1,1'-biphenyl]-4-yl}cyclopropane-1-carboxylic acid
749269-83-8 [RN]
Acide 1-(3',4'-dichloro-2-fluoro-4-biphénylyl)cyclopropanecarboxylique [French] [ACD/IUPAC Name]
C35RF1MWQZ
CHF5074
CHF-5074
Cyclopropanecarboxylic acid, 1-(3',4'-dichloro-2-fluoro[1,1'-biphenyl]-4-yl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10428 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Gamma-secretase modulator;Beta Amyloid TargetMol T2262

    • Bio Activity:

      ?-secretase MedChem Express HY-14399
      CHF5074 is a novel ?-secretase modulator, reduces A?42 and A?40 secretion, with an IC50 of 3.6 and 18.4 ?M, respectively.; IC50 value: 3.6 ?M (A?42), 18.4 ?M (A?40) [1]; Target: ?-secretase; in vitro: CHF5074 significantly reduces the area occupied by plaques and the number of plaques in cortex and hippocampus. MedChem Express HY-14399
      gamma-secretase;Beta Amyloid TargetMol T2262
      Neuronal Signaling MedChem Express HY-14399
      Neuronal Signaling; MedChem Express HY-14399
      Neuroscience;Proteases/Proteasome TargetMol T2262

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

Density: 1.5±0.1 g/cm3
Boiling Point: 466.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 235.9±28.7 °C
Index of Refraction: 1.629
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 3.44
ACD/KOC (pH 5.5): 11.13
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.57
Polar Surface Area: 37 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 221.5±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.4894
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4125 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 :   1.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.754E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -7.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6933
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8129  (months      )
   Biowin4 (Primary Survey Model) :   3.2935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1120
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9285
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 12.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.979 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3572 E-12 cm3/molecule-sec
      Half-Life =     3.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.432E+004
      Log Koc:  4.156 

 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: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.247E+005  hours   (2.603E+004 days)
    Half-Life from Model Lake : 6.815E+006  hours   (2.84E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.00967         76.5         1000       
   Water     4.32            1.44e+003    1000       
   Soil      62.7            2.88e+003    1000       
   Sediment  33              1.3e+004     0          
     Persistence Time: 4.15e+003 hr

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