ChemSpider 2D Image | N-{3-[(1Z)-N-(3,5-Dimethoxybenzoyl)ethanehydrazonoyl]phenyl}-3-fluorobenzamide | C24H22FN3O4

N-{3-[(1Z)-N-(3,5-Dimethoxybenzoyl)ethanehydrazonoyl]phenyl}-3-fluorobenzamide

  • Molecular FormulaC24H22FN3O4
  • Average mass435.448 Da
  • Monoisotopic mass435.159424 Da
  • ChemSpider ID4559808

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 3,5-dimethoxy-, 2-[(1Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylidene]hydrazide [ACD/Index Name]
N-(3-{(1Z)-1-[2-(3,5-dimethoxybenzoyl)hydrazinylidene]ethyl}phenyl)-3-fluorobenzamide
N-{3-[(1Z)-N-(3,5-Dimethoxybenzoyl)ethanehydrazonoyl]phenyl}-3-fluorbenzamid [German] [ACD/IUPAC Name]
N-{3-[(1Z)-N-(3,5-Dimethoxybenzoyl)ethanehydrazonoyl]phenyl}-3-fluorobenzamide [ACD/IUPAC Name]
N-{3-[(1Z)-N-(3,5-Diméthoxybenzoyl)ethanehydrazonoyl]phényl}-3-fluorobenzamide [French] [ACD/IUPAC Name]
445004-40-0 [RN]
AKOS003299510
IYBABGUBLGWRMM-DICXZTSXSA-N
MFCD03072025
MolPort-019-753-853
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40707698 [DBID]
ZINC00669062 [DBID]

    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: 1.582
    Molar Refractivity: 118.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 421.65
    ACD/KOC (pH 5.5): 2633.58
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 421.64
    ACD/KOC (pH 7.4): 2633.52
    Polar Surface Area: 89 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 41.9±7.0 dyne/cm
    Molar Volume: 355.0±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-015  (Modified Grain method)
    Subcooled liquid VP: 3.18E-012 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):  0.09717
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.571E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -13.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2042
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6595  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0427
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6642
 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-010 Pa (3.18E-012 mm Hg)
  Log Koa (Koawin est  ): 18.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E+003 
       Octanol/air (Koa) model:  6.59E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.6743 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.2E+004
      Log Koc:  4.343 

 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 = 3.157 (BCF = 1434)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.311E+012  hours   (5.462E+010 days)
    Half-Life from Model Lake :  1.43E+013  hours   (5.959E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.000726        1.89         1000       
   Water     2.96            4.32e+003    1000       
   Soil      82.4            8.64e+003    1000       
   Sediment  14.7            3.89e+004    0          
     Persistence Time: 9.2e+003 hr

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