Methyl cyanoacrylate C5H5NO2 structure

C5H5NO2 structure
Molecular Formula C5H5NO2
Average mass 111.099 Da
Density 1.1±0.1 g/cm3
Boiling Point 174.5±23.0 °C at 760 mmHg
Flash Point 67.6±9.4 °C
Molar Refractivity 26.5±0.3 cm3
Polarizability 10.5±0.5 10-24cm3
Surface Tension 34.5±3.0 dyne/cm
Molar Volume 102.8±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 174.5±23.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 67.6±9.4 °C
Index of Refraction: 1.428
Molar Refractivity: 26.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.31
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.24
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.24
Polar Surface Area: 50 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 102.8±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) = 0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 183.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.796 (Mean VP of Antoine & Grain methods)
 BP (exp database): 47-49 @ 1.8 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9481
 log Kow used: 0.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.253e+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 : 2.06E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.227E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.93 (KowWin est)
 Log Kaw used: -5.075 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.005
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1758
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0115 (weeks )
 Biowin4 (Primary Survey Model) : 3.8512 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8098
 Biowin6 (MITI Non-Linear Model): 0.8884
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7813
 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): 96.5 Pa (0.724 mm Hg)
 Log Koa (Koawin est ): 6.005
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.11E-008 
 Octanol/air (Koa) model: 2.48E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.12E-006 
 Mackay model : 2.49E-006 
 Octanol/air (Koa) model: 1.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.0960 E-12 cm3/molecule-sec
 Half-Life = 3.455 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 41.457 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): 1.8E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.712
 Log Koc: 0.570 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.403E-003 L/mol-sec
 Kb Half-Life at pH 8: 6.455 years 
 Kb Half-Life at pH 7: 64.549 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.93 (estimated)

 Volatilization from Water:
 Henry LC: 2.06E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2997 hours (124.9 days)
 Half-Life from Model Lake : 3.278E+004 hours (1366 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.46 80.8 1000 
 Water 39 360 1000 
 Soil 58.4 720 1000 
 Sediment 0.0772 3.24e+003 0 
 Persistence Time: 463 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 183.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.796 (Mean VP of Antoine & Grain methods)
 BP (exp database): 47-49 @ 1.8 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9481
 log Kow used: 0.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.253e+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 : 2.06E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.227E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.93 (KowWin est)
 Log Kaw used: -5.075 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.005
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1758
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0115 (weeks )
 Biowin4 (Primary Survey Model) : 3.8512 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8098
 Biowin6 (MITI Non-Linear Model): 0.8884
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7813
 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): 96.5 Pa (0.724 mm Hg)
 Log Koa (Koawin est ): 6.005
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.11E-008 
 Octanol/air (Koa) model: 2.48E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.12E-006 
 Mackay model : 2.49E-006 
 Octanol/air (Koa) model: 1.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.0960 E-12 cm3/molecule-sec
 Half-Life = 3.455 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 41.457 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): 1.8E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.712
 Log Koc: 0.570 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.403E-003 L/mol-sec
 Kb Half-Life at pH 8: 6.455 years 
 Kb Half-Life at pH 7: 64.549 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.93 (estimated)

 Volatilization from Water:
 Henry LC: 2.06E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2997 hours (124.9 days)
 Half-Life from Model Lake : 3.278E+004 hours (1366 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.46 80.8 1000 
 Water 39 360 1000 
 Soil 58.4 720 1000 
 Sediment 0.0772 3.24e+003 0 
 Persistence Time: 463 hr




 

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