Ethyl cyanoacetate C5H7NO2 structure – Flashcards

Flashcard maker : Collin Foley

C5H7NO2 structure
Molecular Formula C5H7NO2
Average mass 113.115 Da
Density 1.0±0.1 g/cm3
Boiling Point 203.6±8.0 °C at 760 mmHg
Flash Point 84.1±5.2 °C
Molar Refractivity 26.9±0.3 cm3
Polarizability 10.7±0.5 10-24cm3
Surface Tension 35.8±3.0 dyne/cm
Molar Volume 107.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -23 °C Alfa Aesar
      -22 °C Jean-Claude Bradley Open Melting Point Dataset 13454
      -22.5 °C Jean-Claude Bradley Open Melting Point Dataset 26550
      -23 °C Jean-Claude Bradley Open Melting Point Dataset 7171
      -22 °C Biosynth Q-201084
      -23 °C Alfa Aesar A11498
      -23 °C SynQuest 4137-1-01
      1 °C BIONET-Key Organics
      -22 °C Oakwood 022111
      -22 °C (Literature) LabNetwork LN00195637
      1 °C BIONET-Key Organics 456665, STR00038
    • Experimental Boiling Point:

      208-210 °C Alfa Aesar
      209 °C Biosynth Q-201084
      208-210 °C Alfa Aesar A11498
      208-210 °C SynQuest 4137-1-01
      208-210 °C Oakwood 022111
      208 °C LabNetwork LN00195637
    • Experimental LogP:

      0.061 Vitas-M STL163545
    • Experimental Flash Point:

      109 °C Alfa Aesar
      109 °C Alfa Aesar
      110 °C Biosynth Q-201084
      109 °F (42.7778 °C)
      Alfa Aesar A11498
      109 °C SynQuest 4137-1-01
      109 °C Oakwood 022111
      110 °C LabNetwork LN00195637
    • Experimental Gravity:

      20 g/mL Merck Millipore 1180
      20 g/l Merck Millipore 1180, 800882
      1.06 g/mL Biosynth Q-201084
      1.063 g/mL Alfa Aesar A11498
      1.063 g/mL SynQuest 4137-1-01
      1.063 g/mL Oakwood 022111
      1.06 g/mL Fluorochem
      1.06 g/l Fluorochem 022111
    • Experimental Refraction Index:

      1.418 Alfa Aesar A11498
      1.418 SynQuest 4137-1-01
  • 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
      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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