Ethyl cyanoacrylate C6H7NO2 structure

C6H7NO2 structure
Molecular Formula C6H7NO2
Average mass 125.125 Da
Density 1.0±0.1 g/cm3
Boiling Point 195.1±23.0 °C at 760 mmHg
Flash Point 79.2±9.4 °C
Molar Refractivity 31.1±0.3 cm3
Polarizability 12.3±0.5 10-24cm3
Surface Tension 34.4±3.0 dyne/cm
Molar Volume 119.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a distinctive odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Unstable – polymerizes rapidly, especially inthe presence of moisture. Combustible. Incompatible withstrong oxidizing agents, moisture. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, adequate ventilation. Do not allow to come into contactwith skin or eyes. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 1.0±0.1 g/cm3
Boiling Point: 195.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 79.2±9.4 °C
Index of Refraction: 1.434
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.17
ACD/KOC (pH 5.5): 60.64
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.17
ACD/KOC (pH 7.4): 60.64
Polar Surface Area: 50 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 119.3±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) = 1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 204.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): -9.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.293 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3213
 log Kow used: 1.42 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0639e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.74E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.501E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.42 (KowWin est)
 Log Kaw used: -4.951 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.371
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1692
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9805 (weeks )
 Biowin4 (Primary Survey Model) : 3.8310 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8175
 Biowin6 (MITI Non-Linear Model): 0.8908
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8073
 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): 35.9 Pa (0.269 mm Hg)
 Log Koa (Koawin est ): 6.371
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.36E-008 
 Octanol/air (Koa) model: 5.77E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.02E-006 
 Mackay model : 6.69E-006 
 Octanol/air (Koa) model: 4.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.5401 E-12 cm3/molecule-sec
 Half-Life = 2.356 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.271 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec
 Half-Life = 130.971 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 4.86E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.847
 Log Koc: 0.836 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.214E-003 L/mol-sec
 Kb Half-Life at pH 8: 6.834 years 
 Kb Half-Life at pH 7: 68.343 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.391 (BCF = 2.463)
 log Kow used: 1.42 (estimated)

 Volatilization from Water:
 Henry LC: 2.74E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2391 hours (99.64 days)
 Half-Life from Model Lake : 2.618E+004 hours (1091 days)

 Removal In Wastewater Treatment:
 Total removal: 1.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.86 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 2.36 55.5 1000 
 Water 35.3 360 1000 
 Soil 62.3 720 1000 
 Sediment 0.0805 3.24e+003 0 
 Persistence Time: 463 hr




 

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