ChemSpider 2D Image | Ethyl (2E)-chloro[(4-methylphenyl)hydrazono]acetate | C11H13ClN2O2

Ethyl (2E)-chloro[(4-methylphenyl)hydrazono]acetate

  • Molecular FormulaC11H13ClN2O2
  • Average mass240.686 Da
  • Monoisotopic mass240.066559 Da
  • ChemSpider ID4736295

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-Chloro[(4-méthylphényl)hydrazono]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-chloro-2-[2-(4-methylphenyl)hydrazinylidene]-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-chloro[(4-methylphenyl)hydrazono]acetate [ACD/IUPAC Name]
Ethyl-(2E)-chlor[(4-methylphenyl)hydrazono]acetat [German] [ACD/IUPAC Name]
14222-60-7 [RN]
27171-88-6 [RN]
867314-50-9 [RN]
Acetate [ACD/IUPAC Name] [Wiki]
ethyl (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate
ethyl (2E)-2-chloro-2-[2-(4-methylphenyl)hydrazin-1-ylidene]acetate
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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: 325.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 150.4±25.9 °C
    Index of Refraction: 1.539
    Molar Refractivity: 63.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 486.21
    ACD/KOC (pH 5.5): 2916.31
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 486.20
    ACD/KOC (pH 7.4): 2916.20
    Polar Surface Area: 51 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 38.3±7.0 dyne/cm
    Molar Volume: 202.0±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000178  (Modified Grain method)
    Subcooled liquid VP: 0.000609 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):  74.04
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  346.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.614E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -5.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7504
   Biowin2 (Non-Linear Model)     :   0.9164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4651
   Biowin6 (MITI Non-Linear Model):   0.2012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1862
 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):  0.0812 Pa (0.000609 mm Hg)
  Log Koa (Koawin est  ): 8.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E-005 
       Octanol/air (Koa) model:  4.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00133 
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  0.00375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5299 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.3
      Log Koc:  2.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.604 (BCF = 40.21)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7268  hours   (302.8 days)
    Half-Life from Model Lake : 7.942E+004  hours   (3309 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.174           4.8          1000       
   Water     18.4            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.411           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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