ChemSpider 2D Image | 2-Cyano-N'-{(E)-[1-(4-fluorophenyl)-1H-pyrrol-2-yl]methylene}acetohydrazide | C14H11FN4O

2-Cyano-N'-{(E)-[1-(4-fluorophenyl)-1H-pyrrol-2-yl]methylene}acetohydrazide

  • Molecular FormulaC14H11FN4O
  • Average mass270.262 Da
  • Monoisotopic mass270.091675 Da
  • ChemSpider ID7835691

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Cyan-N'-{(E)-[1-(4-fluorphenyl)-1H-pyrrol-2-yl]methylen}acetohydrazid [German] [ACD/IUPAC Name]
2-Cyano-N'-{(E)-[1-(4-fluorophenyl)-1H-pyrrol-2-yl]methylene}acetohydrazide [ACD/IUPAC Name]
2-Cyano-N'-{(E)-[1-(4-fluorophényl)-1H-pyrrol-2-yl]méthylène}acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-cyano-, 2-[(1E)-[1-(4-fluorophenyl)-1H-pyrrol-2-yl]methylene]hydrazide [ACD/Index Name]
2-CYANO-N`-[(1E)-[1-(4-FLUOROPHENYL)-1H-PYRROL-2-YL]METHYLIDENE]ACETOHYDRAZIDE
2-CYANO-N`-[(1E)-[1-(4-FLUOROPHENYL)PYRROL-2-YL]METHYLIDENE]ACETOHYDRAZIDE
2-cyano-N'-{(E)-[1-(4-fluorophenyl)-1H-pyrrol-2-yl]methylidene}acetohydrazide
Cyano-acetic acid [1-(4-fluoro-phenyl)-1H-pyrrol-2-ylmethylene]-hydrazide
N-{(1E)-2-[1-(4-fluorophenyl)pyrrol-2-yl]-1-azavinyl}-2-cyanoacetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 74.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.68
ACD/KOC (pH 5.5): 27.70
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 70 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 218.2±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-009  (Modified Grain method)
    Subcooled liquid VP: 1.41E-007 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):  200.5
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.636E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -15.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1159
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1126  (months      )
   Biowin4 (Primary Survey Model) :   3.4061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0943
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2271
 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):  1.88E-005 Pa (1.41E-007 mm Hg)
  Log Koa (Koawin est  ): 17.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  8.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.852 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5731 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.774E+004
      Log Koc:  4.249 

 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 = 0.827 (BCF = 6.709)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+014  hours   (5.601E+012 days)
    Half-Life from Model Lake : 1.467E+015  hours   (6.111E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       4.83e-010       1.24         1000       
   Water     23.6            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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