ChemSpider 2D Image | Ethyl 3-nitriloalaninate | C5H8N2O2

Ethyl 3-nitriloalaninate

  • Molecular FormulaC5H8N2O2
  • Average mass128.129 Da
  • Monoisotopic mass128.058578 Da
  • ChemSpider ID254659

More details:

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

32683-02-6 [RN]
3-Nitriloalaninate d'éthyle [French] [ACD/IUPAC Name]
Alanine, 3-nitrilo-, ethyl ester [ACD/Index Name]
ethyl 2-amino-2-cyanoacetate
Ethyl 3-nitriloalaninate [ACD/IUPAC Name]
Ethyl-3-nitriloalaninat [German] [ACD/IUPAC Name]
[32683-02-6] [RN]
32860-00-7 [RN]
901776-89-4 [RN]
Acetic acid, 2-amino-2-cyano-, ethyl ester
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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: 1.1±0.1 g/cm3
    Boiling Point: 202.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.9±3.0 kJ/mol
    Flash Point: 76.5±23.2 °C
    Index of Refraction: 1.455
    Molar Refractivity: 30.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.10
    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: 76 Å2
    Polarizability: 12.1±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 112.0±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0578  (Modified Grain method)
    Subcooled liquid VP: 0.0708 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: -1.03 (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 :   1.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.745E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -8.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3216
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9983  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8699  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7788
   Biowin6 (MITI Non-Linear Model):   0.8280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9658
 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):  9.44 Pa (0.0708 mm Hg)
  Log Koa (Koawin est  ): 7.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-007 
       Octanol/air (Koa) model:  2.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-005 
       Mackay model           :  2.54E-005 
       Octanol/air (Koa) model:  0.000226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7244 E-12 cm3/molecule-sec
      Half-Life =     3.926 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.144
      Log Koc:  0.711 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.347E+006  hours   (1.395E+005 days)
    Half-Life from Model Lake : 3.651E+007  hours   (1.521E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00466         94.2         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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