ChemSpider 2D Image | 4-(4-Chloro-2-methylphenoxy)-N'-[(1E)-1-(5-methyl-2-furyl)ethylidene]butanehydrazide | C18H21ClN2O3

4-(4-Chloro-2-methylphenoxy)-N'-[(1E)-1-(5-methyl-2-furyl)ethylidene]butanehydrazide

  • Molecular FormulaC18H21ClN2O3
  • Average mass348.824 Da
  • Monoisotopic mass348.124084 Da
  • ChemSpider ID7886554

  • Double-bond stereo - Double-bond stereo

More details:

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

4-(4-Chlor-2-methylphenoxy)-N'-[(1E)-1-(5-methyl-2-furyl)ethyliden]butanhydrazid [German] [ACD/IUPAC Name]
4-(4-Chloro-2-methylphenoxy)-N'-[(1E)-1-(5-methyl-2-furyl)ethylidene]butanehydrazide [ACD/IUPAC Name]
4-(4-Chloro-2-méthylphénoxy)-N'-[(1E)-1-(5-méthyl-2-furyl)éthylidène]butanehydrazide [French] [ACD/IUPAC Name]
Butanoic acid, 4-(4-chloro-2-methylphenoxy)-, 2-[(1E)-1-(5-methyl-2-furanyl)ethylidene]hydrazide [ACD/Index Name]
4-(4-Chloro-2-methyl-phenoxy)-butyric acid [1-(5-methyl-furan-2-yl)-ethylidene]-hydrazide
4-(4-chloro-2-methylphenoxy)-N'-[(1E)-1-(5-methylfuran-2-yl)ethylidene]butanehydrazide
4-(4-chloro-2-methylphenoxy)-N-[(E)-1-(5-methylfuran-2-yl)ethylideneamino]butanamide
4-(4-chloro-2-methylphenoxy)-N'-[1-(5-methyl-2-furyl)ethylidene]butanohydrazide
4-(4-CHLORO-2-METHYLPHENOXY)-N-[1-(5-METHYLFURAN-2-YL)ETHYLIDENEAMINO]BUTANAMIDE
4-(4-CHLORO-2-METHYLPHENOXY)-N`-[(1E)-1-(5-METHYLFURAN-2-YL)ETHYLIDENE]BUTANEHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40593283 [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: 1.559
    Molar Refractivity: 94.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 741.16
    ACD/KOC (pH 5.5): 3943.50
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 741.17
    ACD/KOC (pH 7.4): 3943.54
    Polar Surface Area: 64 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 39.1±7.0 dyne/cm
    Molar Volume: 291.7±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-010  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  0.1628
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.442E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -9.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6403
   Biowin2 (Non-Linear Model)     :   0.3641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0139  (months      )
   Biowin4 (Primary Survey Model) :   3.1192  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1484
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6105
 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):  9.31E-006 Pa (6.98E-008 mm Hg)
  Log Koa (Koawin est  ): 14.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.0941 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.814E+005
      Log Koc:  5.259 

 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 = 3.436 (BCF = 2730)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.97E+007  hours   (2.071E+006 days)
    Half-Life from Model Lake : 5.422E+008  hours   (2.259E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.00128         1.59         1000       
   Water     4.68            1.44e+003    1000       
   Soil      64.3            2.88e+003    1000       
   Sediment  31.1            1.3e+004     0          
     Persistence Time: 3.96e+003 hr

    Click to predict properties on the Chemicalize site


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