ChemSpider 2D Image | 3-Fluoro-N'-{(E)-[4-(heptyloxy)phenyl]methylene}benzohydrazide | C21H25FN2O2

3-Fluoro-N'-{(E)-[4-(heptyloxy)phenyl]methylene}benzohydrazide

  • Molecular FormulaC21H25FN2O2
  • Average mass356.434 Da
  • Monoisotopic mass356.190002 Da
  • ChemSpider ID7872828

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Fluor-N'-{(E)-[4-(heptyloxy)phenyl]methylen}benzohydrazid [German] [ACD/IUPAC Name]
3-Fluoro-N'-{(E)-[4-(heptyloxy)phenyl]methylene}benzohydrazide [ACD/IUPAC Name]
3-Fluoro-N'-{(E)-[4-(heptyloxy)phényl]méthylène}benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-fluoro-, 2-[(1E)-[4-(heptyloxy)phenyl]methylene]hydrazide [ACD/Index Name]
3-Fluoro-benzoic acid (4-heptyloxy-benzylidene)-hydrazide
3-FLUORO-N`-[(1E)-[4-(HEPTYLOXY)PHENYL]METHYLIDENE]BENZOHYDRAZIDE
3-fluoro-N'-{(E)-[4-(heptyloxy)phenyl]methylidene}benzohydrazide
N-[(1E)-2-(4-heptyloxyphenyl)-1-azavinyl](3-fluorophenyl)carboxamide

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

A0974/0045510 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.534
Molar Refractivity: 102.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9597.70
ACD/KOC (pH 5.5): 24661.76
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9597.11
ACD/KOC (pH 7.4): 24660.27
Polar Surface Area: 51 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 37.3±7.0 dyne/cm
Molar Volume: 328.8±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-010  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  0.04181
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.724E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -8.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0082
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2448  (months      )
   Biowin4 (Primary Survey Model) :   3.6931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2172
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0424
 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):  4.24E-006 Pa (3.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9308 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.354E+005
      Log Koc:  5.526 

 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 = 3.927 (BCF = 8453)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.107E+006  hours   (2.545E+005 days)
    Half-Life from Model Lake : 6.662E+007  hours   (2.776E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.0134          5.04         1000       
   Water     2.51            1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  50.3            1.3e+004     0          
     Persistence Time: 4.82e+003 hr

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