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Methyl cyanoacrylate C5H5NO2 structure – Flashcards

Name: Methyl cyanoacrylate C5H5NO2 structure – Flashcards
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Flashcard maker : August Dunbar

Contents

Experimental Flash Point:
Experimental Solubility:
Appearance:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
Retention Index (Kovats):

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

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Flash Point:
  
  174 F (78.8889 °C)
  NIOSH AS7000000
- Experimental Solubility:
  
  30% NIOSH AS7000000
Miscellaneous
- Appearance:
  
  Colorless liquid with a characteristic odor. NIOSH AS7000000
- First-Aid:
  
  Eye: Irrigate immediately Skin: Water wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AS7000000
- Exposure Routes:
  
  inhalation, ingestion, skin and/or eye contact NIOSH AS7000000
- Symptoms:
  
  Irritation eyes, skin, nose; blurred vision, lacrimation (discharge of tears); rhinitis NIOSH AS7000000
- Target Organs:
  
  Eyes, skin, respiratory system NIOSH AS7000000
- Incompatibility:
  
  Moisture [Note: Contact with moisture causes rapid polymerization.] NIOSH AS7000000
- Personal Protection:
  
  Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: Daily Remove: No recommendation Change: No recommendation Provide: Eyewash NIOSH AS7000000
- Exposure Limits:
  
  NIOSH REL : TWA 2 ppm (8 mg/m 3 ) ST 4 ppm (16 mg/m 3 ) OSHA PEL ?: none NIOSH AS7000000
Gas Chromatography
- Retention Index (Kovats):
  
  898 (estimated with error: 89) NIST Spectra mainlib_341469, replib_76015

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

Click to predict properties on the Chemicalize site

Methyl cyanoacrylate C5H5NO2 structure – Flashcards

Experimental Flash Point:

Experimental Solubility:

Appearance:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

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