ChemSpider 2D Image | Co 102862 | C14H12FN3O2

Co 102862

  • Molecular FormulaC14H12FN3O2
  • Average mass273.262 Da
  • Monoisotopic mass273.091370 Da
  • ChemSpider ID7992709

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[4-(4-Fluorophenoxy)benzylidene]hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-[4-(4-Fluorophénoxy)benzylidène]hydrazinecarboxamide [French] [ACD/IUPAC Name]
(2E)-2-[4-(4-Fluorphenoxy)benzyliden]hydrazincarboxamid [German] [ACD/IUPAC Name]
0KN11H90GF
181144-66-1 [RN]
Co 102862
CO-102862
Hydrazinecarboxamide, 2-[[4-(4-fluorophenoxy)phenyl]methylene]-, (2E)- [ACD/Index Name]
(E)-{[4-(4-FLUOROPHENOXY)PHENYL]METHYLIDENE}AMINOUREA
(E)-2-(4-(4-fluorophenoxy)benzylidene)hydrazinecarboxamide
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1013
      Broad spectrum, state-dependent blocker of voltage-gated sodium channels. Displays ~ 80-fold higher affinity for inactivated Na+ channels compared to channels in the resting state. Anticonvulsant; dis plays activity in rodent models of tonic/clonic and partial-complex seizures. Tocris Bioscience 2642
      Broad spectrum, state-dependent blocker of voltage-gated sodium channels. Displays ~ 80-fold higher affinity for inactivated Na+ channels compared to channels in the resting state. Anticonvulsant; displays activity in rodent models of tonic/clonic and partial-complex seizures. Tocris Bioscience 2642
      Ion Channels Tocris Bioscience 2642
      Ion channels/Voltage-gated ion channel/Sodium Channels Hello Bio HB1013
      Potent voltage-gated Na<sup>+</sup> channel blocker Hello Bio HB1013
      Potent voltage-gated Na<sup>+</sup> channel blocker. Shows greater affinity for inactive (K<sub>i</sub> = 0.4 &micro;M) compared to resting state Na<sub>v</sub>1.2 channels (K<sub>r</sub> = 30 &micro;M). Shows anticonvulsant and potential analgesic actions. Hello Bio HB1013
      Sodium Channels Tocris Bioscience 2642
      State-dependent of voltage-gated sodium channels Tocris Bioscience 2642
      Voltage-gated Sodium Channels Tocris Bioscience 2642

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.589
Molar Refractivity: 72.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.43
ACD/KOC (pH 5.5): 811.65
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.42
ACD/KOC (pH 7.4): 811.50
Polar Surface Area: 77 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 213.9±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-008  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  26.9
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -10.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0606
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1302  (months      )
   Biowin4 (Primary Survey Model) :   3.5441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1678
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2837
 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):  0.000363 Pa (2.72E-006 mm Hg)
  Log Koa (Koawin est  ): 13.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00827 
       Octanol/air (Koa) model:  5.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.23 
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8678 E-12 cm3/molecule-sec
      Half-Life =     0.984 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.51E+004
      Log Koc:  4.179 

 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 = 1.837 (BCF = 68.66)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.815E+008  hours   (2.006E+007 days)
    Half-Life from Model Lake : 5.253E+009  hours   (2.189E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       1.36e-005       23.6         1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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