ChemSpider 2D Image | 5-[(2-Chlorophenoxy)methyl]-N'-(4-ethoxy-3-methoxybenzylidene)-2-furohydrazide | C22H21ClN2O5

5-[(2-Chlorophenoxy)methyl]-N'-(4-ethoxy-3-methoxybenzylidene)-2-furohydrazide

  • Molecular FormulaC22H21ClN2O5
  • Average mass428.866 Da
  • Monoisotopic mass428.113892 Da
  • ChemSpider ID870791

More details:

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

2-Furancarboxylic acid, 5-[(2-chlorophenoxy)methyl]-, 2-[(4-ethoxy-3-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
5-[(2-Chlorophenoxy)methyl]-N'-(4-ethoxy-3-methoxybenzylidene)-2-furohydrazide [ACD/IUPAC Name]
5-[(2-Chlorophénoxy)méthyl]-N'-(4-éthoxy-3-méthoxybenzylidène)-2-furohydrazide [French] [ACD/IUPAC Name]
5-[(2-Chlorphenoxy)methyl]-N'-(4-ethoxy-3-methoxybenzyliden)-2-furohydrazid [German] [ACD/IUPAC Name]

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: 1.577
Molar Refractivity: 113.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2101.41
ACD/KOC (pH 5.5): 8314.76
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2101.25
ACD/KOC (pH 7.4): 8314.11
Polar Surface Area: 82 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 341.2±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-012  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  0.3066
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.853E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -12.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7567
   Biowin2 (Non-Linear Model)     :   0.8386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8705  (months      )
   Biowin4 (Primary Survey Model) :   3.2950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0868
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0016
 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):  5.21E-008 Pa (3.91E-010 mm Hg)
  Log Koa (Koawin est  ): 16.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.5 
       Octanol/air (Koa) model:  2.26E+004 
   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 = 162.2888 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.956E+005
      Log Koc:  5.901 

 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 = 2.744 (BCF = 554.4)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.547E+011  hours   (6.444E+009 days)
    Half-Life from Model Lake : 1.687E+012  hours   (7.03E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00013         1.58         1000       
   Water     7.75            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  7.14            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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