ChemSpider 2D Image | ETHYL (2-CYANOANILINO)ACETATE | C11H12N2O2

ETHYL (2-CYANOANILINO)ACETATE

  • Molecular FormulaC11H12N2O2
  • Average mass204.225 Da
  • Monoisotopic mass204.089874 Da
  • ChemSpider ID2059939

More details:






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

ETHYL (2-CYANOANILINO)ACETATE
Ethyl N-(2-cyanophenyl)glycinate [ACD/IUPAC Name]
Ethyl-N-(2-cyanphenyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(2-cyanophenyl)-, ethyl ester [ACD/Index Name]
MFCD00141059 [MDL number]
N-(2-Cyanophényl)glycinate d'éthyle [French] [ACD/IUPAC Name]
[87223-76-5]
53215-95-5 [RN]
87223-76-5 [RN]
ethyl 2-((2-cyanophenyl)amino)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_000234 [DBID]
ZINC00161854 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 351.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 166.1±22.3 °C
Index of Refraction: 1.539
Molar Refractivity: 55.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.09
ACD/KOC (pH 5.5): 181.99
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.09
ACD/KOC (pH 7.4): 181.99
Polar Surface Area: 62 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 176.8±5.0 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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000473 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):  720.7
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1844.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.460E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -6.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8977
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4944
   Biowin6 (MITI Non-Linear Model):   0.3641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3208
 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):  0.0631 Pa (0.000473 mm Hg)
  Log Koa (Koawin est  ): 8.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E-005 
       Octanol/air (Koa) model:  0.000132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.00379 
       Octanol/air (Koa) model:  0.0105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8866 E-12 cm3/molecule-sec
      Half-Life =     0.900 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.22
      Log Koc:  1.559 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.649 (BCF = 4.46)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.281E+005  hours   (1.367E+004 days)
    Half-Life from Model Lake :  3.58E+006  hours   (1.492E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.0263          21.6         1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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