ChemSpider 2D Image | (E)-progabide | C17H16ClFN2O2


  • Molecular FormulaC17H16ClFN2O2
  • Average mass334.772 Da
  • Monoisotopic mass334.088440 Da
  • ChemSpider ID10442693
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

263-679-4 [EINECS]
4-{(E)-[(4-Chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylene]amino}butanamide [ACD/IUPAC Name]
4-{(E)-[(4-Chlorophényl)(5-fluoro-2-hydroxyphényl)méthylène]amino}butanamide [French] [ACD/IUPAC Name]
4-{(E)-[(4-Chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylene]amino}butanimidic acid [ACD/IUPAC Name]
4-{(E)-[(4-Chlorphenyl)(5-fluor-2-hydroxyphenyl)methylen]amino}butanamid [German] [ACD/IUPAC Name]

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

SL 76002 [DBID]
BRN 2339306 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 477.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 242.5±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.70
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.39
Polar Surface Area: 77 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 257.5±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) =  3.13
    Log Kow (Exper. database match) =  3.06
       Exper. Ref:  Farraj,NF et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-010  (Modified Grain method)
    MP  (exp database):  133-135 deg C
    Subcooled liquid VP: 5.54E-009 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):  70.85
       log Kow used: 3.06 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.841E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (exp database)
  Log Kaw used:  -13.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0783
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8480  (months      )
   Biowin4 (Primary Survey Model) :   3.4580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1363
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6434
 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):  7.39E-007 Pa (5.54E-009 mm Hg)
  Log Koa (Koawin est  ): 16.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06 
       Octanol/air (Koa) model:  9.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7716 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.413E+005
      Log Koc:  5.645 

 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 = 0.806 (BCF = 6.4)
       log Kow used: 3.06 (expkow database)

 Volatilization from Water:
    Henry LC:  7.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.408E+012  hours   (5.865E+010 days)
    Half-Life from Model Lake : 1.536E+013  hours   (6.399E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       1.17e-007       10.8         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.71e+003 hr


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