ChemSpider 2D Image | Ethyl 2-{(1Z)-N-[(4-chloro-2-methylphenoxy)acetyl]ethanehydrazonoyl}pentanoate | C18H25ClN2O4

Ethyl 2-{(1Z)-N-[(4-chloro-2-methylphenoxy)acetyl]ethanehydrazonoyl}pentanoate

  • Molecular FormulaC18H25ClN2O4
  • Average mass368.855 Da
  • Monoisotopic mass368.150299 Da
  • ChemSpider ID12556506
  • Double-bond stereo - Double-bond stereo


More details:






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

2-{(1Z)-N-[2-(4-Chloro-2-méthylphénoxy)acétyl]ethanehydrazonoyl}pentanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-{(1Z)-N-[(4-chloro-2-methylphenoxy)acetyl]ethanehydrazonoyl}pentanoate [ACD/IUPAC Name]
Ethyl-2-{(1Z)-N-[(4-chlor-2-methylphenoxy)acetyl]ethanehydrazonoyl}pentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 2-[(1Z)-1-[2-[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]ethyl]-, ethyl ester [ACD/Index Name]
2-(1-{[2-(4-Chloro-2-methyl-phenoxy)-acetyl]-hydrazono}-ethyl)-pentanoic acid ethyl ester
327066-88-6 [RN]
ethyl (3Z)-4-[2-(4-chloro-2-methylphenoxy)acetylamino]-3-methyl-2-propyl-4-azabut-3-enoate
ethyl 2-(1-{(Z)-2-[2-(4-chloro-2-methylphenoxy)acetyl]hydrazono}ethyl)pentanoate
ETHYL 2-[(1Z)-1-{[2-(4-CHLORO-2-METHYLPHENOXY)ACETAMIDO]IMINO}ETHYL]PENTANOATE
ethyl 2-[(1Z)-1-{2-[(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene}ethyl]pentanoate
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    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: 1.527
    Molar Refractivity: 97.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 641.03
    ACD/KOC (pH 5.5): 3554.40
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 640.97
    ACD/KOC (pH 7.4): 3554.07
    Polar Surface Area: 77 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 37.3±7.0 dyne/cm
    Molar Volume: 316.6±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) =  5.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  485.53  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.83E-010  (Modified Grain method)
        Subcooled liquid VP: 6.36E-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):  0.1813
           log Kow used: 5.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.261 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.77E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.096E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.17  (KowWin est)
      Log Kaw used:  -9.399  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.569
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7503
       Biowin2 (Non-Linear Model)     :   0.9346
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1847  (months      )
       Biowin4 (Primary Survey Model) :   3.3878  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3742
       Biowin6 (MITI Non-Linear Model):   0.0972
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1750
     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):  8.48E-006 Pa (6.36E-008 mm Hg)
      Log Koa (Koawin est  ): 14.569
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.354 
           Octanol/air (Koa) model:  91 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.927 
           Mackay model           :  0.966 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  23.0736 E-12 cm3/molecule-sec
          Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.563 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.509E+004
          Log Koc:  4.179 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
      Kb Half-Life at pH 8:     675.915  years  
      Kb Half-Life at pH 7:    6759.149  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.284 (BCF = 1925)
           log Kow used: 5.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.151E+008  hours   (4.796E+006 days)
        Half-Life from Model Lake : 1.256E+009  hours   (5.232E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              82.41  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    81.70  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       0.000707        11.1         1000       
       Water     5.47            1.44e+003    1000       
       Soil      70.5            2.88e+003    1000       
       Sediment  24.1            1.3e+004     0          
         Persistence Time: 3.72e+003 hr
    
    
    
    
                        

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