ChemSpider 2D Image | ethyl (2-cyanoethyl)glycinate | C7H12N2O2

ethyl (2-cyanoethyl)glycinate

  • Molecular FormulaC7H12N2O2
  • Average mass156.182 Da
  • Monoisotopic mass156.089874 Da
  • ChemSpider ID454606

More details:

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

44981-94-4 [RN]
ethyl (2-cyanoethyl)glycinate
Ethyl N-(2-cyanoethyl)glycinate [ACD/IUPAC Name]
Ethyl-N-(2-cyanethyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(2-cyanoethyl)-, ethyl ester [ACD/Index Name]
N-(2-Cyanoéthyl)glycinate d'éthyle [French] [ACD/IUPAC Name]
N-(2-Cyanoethyl)glycine ethyl ester
N-(β-cyanoethyl)glycine ethyl ester
(2-Cyanoethylamino)acetic acid ethyl ester
(2-Cyano-ethylamino)acetic acid ethyl ester
More...

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

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 272.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 118.3±23.2 °C
    Index of Refraction: 1.444
    Molar Refractivity: 39.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.15
    ACD/LogD (pH 5.5): -0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.23
    ACD/LogD (pH 7.4): -0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.07
    Polar Surface Area: 62 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 149.8±3.0 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) =  -0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00848  (Modified Grain method)
    Subcooled liquid VP: 0.0137 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):  1e+006
       log Kow used: -0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.743E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.63  (KowWin est)
  Log Kaw used:  -7.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3082
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8294  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8942
   Biowin6 (MITI Non-Linear Model):   0.8956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2096
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.83 Pa (0.0137 mm Hg)
  Log Koa (Koawin est  ): 6.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-006 
       Octanol/air (Koa) model:  2.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-005 
       Mackay model           :  0.000131 
       Octanol/air (Koa) model:  0.000195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6150 E-12 cm3/molecule-sec
      Half-Life =     1.905 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.67
      Log Koc:  1.166 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+006  hours   (5.275E+004 days)
    Half-Life from Model Lake : 1.381E+007  hours   (5.754E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0136          45.7         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

    Click to predict properties on the Chemicalize site


    Advertisement