Ethyl (2E)-2-cyano-3-ethoxyacrylate C8H11NO3 structure – Flashcards

Flashcard maker : Ethan Carter

C8H11NO3 structure
Molecular Formula C8H11NO3
Average mass 169.178 Da
Density 1.1±0.1 g/cm3
Boiling Point 305.1±0.0 °C at 760 mmHg
Flash Point 123.8±8.4 °C
Molar Refractivity 42.4±0.3 cm3
Polarizability 16.8±0.5 10-24cm3
Surface Tension 36.5±3.0 dyne/cm
Molar Volume 157.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      51 °C TCI E0341
      47-52 °C Alfa Aesar
      49-52 °C Merck Millipore 2490, 814502
      50 °C Jean-Claude Bradley Open Melting Point Dataset 7031
      50 °C Biosynth W-100217
      47-52 °C Alfa Aesar A12366
      49-51 °C LabNetwork LN00174428
    • Experimental Boiling Point:

      190-191 deg C / 30 mm (328.5984-329.8705 °C / 760 mmHg)
      Alfa Aesar
      190-191 °C / 30 mm (328.5984-329.8705 °C / 760 mmHg)
      Alfa Aesar A12366
    • Experimental Flash Point:

      130 °C Alfa Aesar
      130 °C Alfa Aesar
      130 °C Biosynth W-100217
      130 °F (54.4444 °C)
      Alfa Aesar A12366
      230 °C LabNetwork LN00174428
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      51 °C TCI
      51 °C TCI E0341
  • Miscellaneous
    • Appearance:

      Red Powder Novochemy
    • Safety:

      20/21/36/37/39 Novochemy
      22-26-36/37-45 Alfa Aesar A12366
      22-36/37/38-42/43 Alfa Aesar A12366
      36/37/38 Novochemy
      6.1 Alfa Aesar A12366
      Danger Alfa Aesar A12366
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A12366
      GHS07 Biosynth W-100217
      GHS07; GHS09 Novochemy
      H301-H334-H315-H319-H317-H335 Alfa Aesar A12366
      H315; H319; H335 Biosynth W-100217
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 075068, 075616
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth W-100217
      P285-P261-P301+P310-P305+P351+P338-P405-P501a Alfa Aesar A12366
      R22 Novochemy
      Warning Biosynth W-100217
      Warning Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      1290 (estimated with error: 89) NIST Spectra mainlib_230010, replib_185771, replib_70786

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

Density: 1.1±0.1 g/cm3
Boiling Point: 305.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 123.8±8.4 °C
Index of Refraction: 1.452
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.68
ACD/KOC (pH 5.5): 88.39
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.68
ACD/KOC (pH 7.4): 88.39
Polar Surface Area: 59 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 157.2±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) = 1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 266.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0104 (Modified Grain method)
 Subcooled liquid VP: 0.0114 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): 4156
 log Kow used: 1.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.8807e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Allylic/Vinyl Nitriles
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.37E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.570E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.06 (KowWin est)
 Log Kaw used: -5.861 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.921
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8008
 Biowin2 (Non-Linear Model) : 0.9973
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8745 (weeks )
 Biowin4 (Primary Survey Model) : 3.7577 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7315
 Biowin6 (MITI Non-Linear Model): 0.7578
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5700
 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): 1.52 Pa (0.0114 mm Hg)
 Log Koa (Koawin est ): 6.921
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.97E-006 
 Octanol/air (Koa) model: 2.05E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.13E-005 
 Mackay model : 0.000158 
 Octanol/air (Koa) model: 0.000164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.1614 E-12 cm3/molecule-sec
 Half-Life = 0.755 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.064 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.043750 E-17 cm3/molecule-sec
 Half-Life = 26.194 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.000115 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec
 Kb Half-Life at pH 8: 11.238 years 
 Kb Half-Life at pH 7: 112.381 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.120 (BCF = 1.317)
 log Kow used: 1.06 (estimated)

 Volatilization from Water:
 Henry LC: 3.37E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.26E+004 hours (941.6 days)
 Half-Life from Model Lake : 2.466E+005 hours (1.028E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 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 0.543 17.6 1000 
 Water 36.6 360 1000 
 Soil 62.8 720 1000 
 Sediment 0.0742 3.24e+003 0 
 Persistence Time: 515 hr


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