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

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

  • Molecular FormulaC18H25ClN2O4
  • Average mass368.855 Da
  • Monoisotopic mass368.150299 Da
  • ChemSpider ID17516135

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(1E)-N-[2-(4-Chloro-2-méthylphénoxy)acétyl]ethanehydrazonoyl}pentanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-{(1E)-N-[(4-chloro-2-methylphenoxy)acetyl]ethanehydrazonoyl}pentanoate [ACD/IUPAC Name]
Ethyl-2-{(1E)-N-[(4-chlor-2-methylphenoxy)acetyl]ethanehydrazonoyl}pentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 2-[(1E)-1-[2-[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]ethyl]-, ethyl ester [ACD/Index Name]
ETHYL 2-[(1E)-1-{[2-(4-CHLORO-2-METHYLPHENOXY)ACETAMIDO]IMINO}ETHYL]PENTANOATE
pentanoic acid, 2-[(1E)-1-[[(4-chloro-2-methylphenoxy)acetyl]hydrazono]ethyl]-, ethyl ester

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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