ChemSpider 2D Image | ethyl ((p-chlorophenyl)azo)cyanoacetate | C11H10ClN3O2

ethyl ((p-chlorophenyl)azo)cyanoacetate

  • Molecular FormulaC11H10ClN3O2
  • Average mass251.669 Da
  • Monoisotopic mass251.046158 Da
  • ChemSpider ID39396

  • Double-bond stereo - Double-bond stereo

More details:

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

[(E)-(4-Chlorophényl)diazényl](cyano)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(E)-2-(4-chlorophenyl)diazenyl]-2-cyano-, ethyl ester [ACD/Index Name]
ethyl ((p-chlorophenyl)azo)cyanoacetate
Ethyl [(E)-(4-chlorophenyl)diazenyl](cyano)acetate [ACD/IUPAC Name]
Ethyl-[(E)-(4-chlorphenyl)diazenyl](cyan)acetat
Ethyl-[(E)-(4-chlorphenyl)diazenyl](cyan)acetat [German] [ACD/IUPAC Name]
((p-Chlorophenyl)azo)cyanoacetic acid ethyl ester
(E)-ethyl 2-((4-chlorophenyl)diazenyl)-2-cyanoacetate
4-Chlor-phenyl-azo-cyanessigsaeure-aethyl-ester [German]
60179-83-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC520122 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 344.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 162.0±27.9 °C
    Index of Refraction: 1.569
    Molar Refractivity: 65.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 75 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 199.6±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-005  (Modified Grain method)
    Subcooled liquid VP: 8.08E-005 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):  25.43
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.018E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6847
   Biowin2 (Non-Linear Model)     :   0.1114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1939  (months      )
   Biowin4 (Primary Survey Model) :   3.4303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3711
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0045
 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):  0.0108 Pa (8.08E-005 mm Hg)
  Log Koa (Koawin est  ): 9.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000278 
       Octanol/air (Koa) model:  0.00237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00996 
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3195 E-12 cm3/molecule-sec
      Half-Life =     4.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.86
      Log Koc:  1.908 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.179E+001  L/mol-sec
  Kb Half-Life at pH 8:      16.334  hours  
  Kb Half-Life at pH 7:       6.806  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.22E+005  hours   (3.425E+004 days)
    Half-Life from Model Lake : 8.967E+006  hours   (3.736E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.00624         111          1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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