ChemSpider 2D Image | (4-{3-[(2-Fluorophenyl)amino]-2-[(2-fluorophenyl)carbamoyl]-3-oxo-1-propen-1-yl}phenoxy)acetic acid | C24H18F2N2O5

(4-{3-[(2-Fluorophenyl)amino]-2-[(2-fluorophenyl)carbamoyl]-3-oxo-1-propen-1-yl}phenoxy)acetic acid

  • Molecular FormulaC24H18F2N2O5
  • Average mass452.407 Da
  • Monoisotopic mass452.118378 Da
  • ChemSpider ID4029085

More details:

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

(4-{3-[(2-Fluorophenyl)amino]-2-[(2-fluorophenyl)carbamoyl]-3-oxo-1-propen-1-yl}phenoxy)acetic acid [ACD/IUPAC Name]
(4-{3-[(2-Fluorphenyl)amino]-2-[(2-fluorphenyl)carbamoyl]-3-oxo-1-propen-1-yl}phenoxy)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[4-[3-[(2-fluorophenyl)amino]-2-[[(2-fluorophenyl)amino]carbonyl]-3-oxo-1-propen-1-yl]phenoxy]- [ACD/Index Name]
Acide (4-{3-[(2-fluorophényl)amino]-2-[(2-fluorophényl)carbamoyl]-3-oxo-1-propén-1-yl}phénoxy)acétique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 739.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 400.7±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 117.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.26
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 312.2±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-016  (Modified Grain method)
    Subcooled liquid VP: 2.29E-013 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):  4.009
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.613E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -17.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4629
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5836  (recalcitrant)
   Biowin4 (Primary Survey Model) :   4.0955  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1848
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1276
 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):  3.05E-011 Pa (2.29E-013 mm Hg)
  Log Koa (Koawin est  ): 20.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E+004 
       Octanol/air (Koa) model:  1.14E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4526 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.991 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.764E+004
      Log Koc:  4.246 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.409E+016  hours   (1.004E+015 days)
    Half-Life from Model Lake : 2.628E+017  hours   (1.095E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       9.8e-007        3.05         1000       
   Water     6.91            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  0.19            3.89e+004    0          
     Persistence Time: 6.46e+003 hr

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