ChemSpider 2D Image | (2E)-N'-[(4-Chloro-2-methylphenoxy)acetyl]-3-(4-fluorophenyl)acrylohydrazide | C18H16ClFN2O3

(2E)-N'-[(4-Chloro-2-methylphenoxy)acetyl]-3-(4-fluorophenyl)acrylohydrazide

  • Molecular FormulaC18H16ClFN2O3
  • Average mass362.783 Da
  • Monoisotopic mass362.083344 Da
  • ChemSpider ID4792244

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N'-[(4-Chlor-2-methylphenoxy)acetyl]-3-(4-fluorphenyl)acrylohydrazid [German] [ACD/IUPAC Name]
(2E)-N'-[(4-Chloro-2-methylphenoxy)acetyl]-3-(4-fluorophenyl)acrylohydrazide [ACD/IUPAC Name]
(2E)-N'-[2-(4-Chloro-2-méthylphénoxy)acétyl]-3-(4-fluorophényl)acrylohydrazide [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-fluorophenyl)-, 2-[2-(4-chloro-2-methylphenoxy)acetyl]hydrazide, (2E)- [ACD/Index Name]
(2E)-N'-[(4-chloro-2-methylphenoxy)acetyl]-3-(4-fluorophenyl)prop-2-enehydrazide
(2E)-N-[2-(4-chloro-2-methylphenoxy)acetylamino]-3-(4-fluorophenyl)prop-2-enamide
(2E)-N`-[2-(4-CHLORO-2-METHYLPHENOXY)ACETYL]-3-(4-FLUOROPHENYL)PROP-2-ENEHYDRAZIDE
(E)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3-(4-fluorophenyl)prop-2-enehydrazide
2-(4-chloro-2-methylphenoxy)-N'-[(E)-3-(4-fluorophenyl)-2-propenoyl]acetohydrazide
3-(4-Fluoro-phenyl)-acrylic acid N'-[2-(4-chloro-2-methyl-phenoxy)-acetyl]-hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04691496 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 602.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 318.0±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.57
    ACD/KOC (pH 5.5): 710.18
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.34
    ACD/KOC (pH 7.4): 707.73
    Polar Surface Area: 67 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 276.1±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-012  (Modified Grain method)
    Subcooled liquid VP: 6.2E-010 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):  5.091
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  645.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -11.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2310
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6509  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3606
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5490
 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):  8.27E-008 Pa (6.2E-010 mm Hg)
  Log Koa (Koawin est  ): 14.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.3 
       Octanol/air (Koa) model:  120 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1419 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.8019 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.843 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.685 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.061E+004
      Log Koc:  4.704 

 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 = 2.012 (BCF = 102.8)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.718E+009  hours   (2.799E+008 days)
    Half-Life from Model Lake : 7.329E+010  hours   (3.054E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.00068         4.67         1000       
   Water     4.8             4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.552           3.89e+004    0          
     Persistence Time: 7.52e+003 hr

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