ChemSpider 2D Image | progabide acid | C17H15ClFNO3

progabide acid

  • Molecular FormulaC17H15ClFNO3
  • Average mass335.757 Da
  • Monoisotopic mass335.072449 Da
  • ChemSpider ID20121433
  • Double-bond stereo - Double-bond stereo


More details:






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

progabide acid
4-{(E)-[(4-Chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylene]amino}butanoic acid [ACD/IUPAC Name]
4-{(E)-[(4-Chlorphenyl)(5-fluor-2-hydroxyphenyl)methylen]amino}butansäure [German] [ACD/IUPAC Name]
62665-97-8 [RN]
74JC6VM0KD
Acide 4-{(E)-[(4-chlorophényl)(5-fluoro-2-hydroxyphényl)méthylène]amino}butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[(1E)-(4-chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylene]amino]- [ACD/Index Name]
BUTYRIC ACID, 4-(α-(p-CHLOROPHENYL)-5-FLUORO-2-HYDROXYBENZYLIDENEAMINO)-,
(5E)-6-(4-chlorophenyl)-6-(5-fluoro-2-hydroxyphenyl)-5-azahex-5-enoic acid
4-[(E)-[(4-CHLOROPHENYL)(5-FLUORO-2-HYDROXYPHENYL)METHYLIDENE]AMINO]BUTANOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SL-75102 [DBID] [Wiki]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 496.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 254.2±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 85.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 52.95
ACD/KOC (pH 5.5): 323.48
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.22
Polar Surface Area: 70 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 258.0±7.0 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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-010  (Modified Grain method)
    Subcooled liquid VP: 3.42E-008 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):  13.03
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5923 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Schiff Bases-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -11.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2162
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1880
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1113
 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):  4.56E-006 Pa (3.42E-008 mm Hg)
  Log Koa (Koawin est  ): 16.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  3.86E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2242 E-12 cm3/molecule-sec
      Half-Life =     0.556 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.067E+004
      Log Koc:  4.705 

 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: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.876E+010  hours   (1.198E+009 days)
    Half-Life from Model Lake : 3.138E+011  hours   (1.307E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       9.03e-006       13.4         1000       
   Water     10.3            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  5.87            8.1e+003     0          
     Persistence Time: 1.96e+003 hr




                    

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