ChemSpider 2D Image | Ethyl cyanoacetate | C5H7NO2

Ethyl cyanoacetate

  • Molecular FormulaC5H7NO2
  • Average mass113.115 Da
  • Monoisotopic mass113.047676 Da
  • ChemSpider ID13856579

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

Acetic acid, 2-cyano-, ethyl ester [ACD/Index Name]
acetic acid, cyano-, ethyl ester
Cyanoacétate d'éthyle [French] [ACD/IUPAC Name]
Cyanoacetic acid ethyl ester
Cyano-acetic acid ethyl ester
ethyl 2-cyanoacetate
Ethyl cyanoacetate [ACD/IUPAC Name] [Wiki]
ethyl cyanoethanoate
ethyl α-cyanoacetate
Ethyl-cyanacetat [German] [ACD/IUPAC Name]
More...

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

40521_FLUKA [DBID]
AI3-19027 [DBID]
BRN 0605871 [DBID]
CCRIS 4693 [DBID]
E18425_ALDRICH [DBID]
HSDB 2769 [DBID]
NSC 8844 [DBID]
NSC8844 [DBID]
UN2666 [DBID]
USAF KF-25 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-30795]
    • Safety:

      20/21/22 Novochemy [NC-30795]
      20/21/36/37/39 Novochemy [NC-30795]
      23-26 Alfa Aesar A11498
      36 Alfa Aesar A11498
      GHS07 Biosynth Q-201084
      GHS07; GHS09 Novochemy [NC-30795]
      H302; H312; H332 Biosynth Q-201084
      H319 Alfa Aesar A11498
      H332; H403 Novochemy [NC-30795]
      Harmful SynQuest 4137-1-01
      Harmful/Irritant/Lachrymatory/Light Sensitive SynQuest 4137-1-01
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201084
      P261-P305+P351+P338 Alfa Aesar A11498
      P309+P311; P211; P242 Novochemy [NC-30795]
      Warning Alfa Aesar A11498
      Warning Biosynth Q-201084
      Warning Novochemy [NC-30795]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11498
      WARNING: Irritates skin and eyes Alfa Aesar A11498
      Xn Novochemy [NC-30795]
  • Gas Chromatography
    • Retention Index (Kovats):

      931 (estimated with error: 89) NIST Spectra mainlib_228301, replib_1725, replib_288520
    • Retention Index (Normal Alkane):

      962 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 180 C; Start time: 3 min; CAS no: 105566; Active phase: HP-5; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Jung, A.; Wichmann, K.-H.; Kolb, M., VOC emission of polymeric packaging materials, LaborPraxis, 23(9), 1999, 20-22.) NIST Spectra nist ri
    • Retention Index (Linear):

      959 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 105566; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri
      960 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 105566; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 203.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 84.1±5.2 °C
Index of Refraction: 1.413
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): -2.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 107.9±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.218  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -22.5 deg C
    BP  (exp database):  210 deg C
    VP  (exp database):  3.88E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.587e+004
       log Kow used: 0.02 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9478e+005 mg/L
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.89E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.808E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -4.928  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1749
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0070  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8483  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8902
   Biowin6 (MITI Non-Linear Model):   0.9437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9803
 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):  5.17 Pa (0.0388 mm Hg)
  Log Koa (Koawin est  ): 4.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E-007 
       Octanol/air (Koa) model:  2.18E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-005 
       Mackay model           :  4.64E-005 
       Octanol/air (Koa) model:  1.74E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7167 E-12 cm3/molecule-sec
      Half-Life =     6.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    74.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.141
      Log Koc:  0.617 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2156  hours   (89.82 days)
    Half-Life from Model Lake : 2.361E+004  hours   (983.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.42            150          1000       
   Water     42.2            360          1000       
   Soil      54.3            720          1000       
   Sediment  0.078           3.24e+003    0          
     Persistence Time: 443 hr




                    

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