Home Page Flashcards Ethyl isonicotinate C8H9NO2 structure - Flashcards

Ethyl isonicotinate C8H9NO2 structure – Flashcards

Flashcard maker : Kieran Carr

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental LogP:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Appearance:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₈H₉NO₂
Average mass	151.163 Da
Density	1.1±0.1 g/cm³
Boiling Point	219.5±0.0 °C at 760 mmHg
Flash Point	87.8±0.0 °C
Molar Refractivity	40.8±0.3 cm³
Polarizability	16.2±0.5 10^-24cm³
Surface Tension	40.6±3.0 dyne/cm
Molar Volume	137.1±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  23 °C Jean-Claude Bradley Open Melting Point Dataset 18505
- Experimental Boiling Point:
  
  220 °C Alfa Aesar
  
  220 °C Alfa Aesar L03010
  
  92 °C SynQuest 62348, 4H56-1-6U
  
  219.5 °C Biosynth J-400966
  
  92 °C / 8 mmHg (248.0329 °C / 760 mmHg)
  (Literature) LabNetwork LN00227188
- Experimental LogP:
  
  1.416 Vitas-M STL163966
- Experimental Flash Point:
  
  87 °C Alfa Aesar
  
  87 °C Alfa Aesar
  
  87 °F (30.5556 °C)
  Alfa Aesar L03010
  
  88 °C SynQuest 62348, 4H56-1-6U
  
  87 °C LabNetwork LN00227188
- Experimental Gravity:
  
  20 g/mL Merck Millipore 1668
  
  20 g/l Merck Millipore 1668, 806750
  
  25 g/mL SynQuest 4H56-1-6U
  
  1.008 g/mL Alfa Aesar L03010
  
  1.009 g/mL SynQuest 4H56-1-6U
  
  87.8 g/mL Biosynth J-400966
- Experimental Refraction Index:
  
  1.501 Alfa Aesar L03010

Miscellaneous

Appearance:

Not Available Novochemy
[NC-29438]

Safety:

20/21/22 Novochemy
[NC-29438]

20/21/36/37/39 Novochemy
[NC-29438]

26 Alfa Aesar L03010

36 Alfa Aesar L03010

GHS07; GHS09 Novochemy
[NC-29438]

H319 Alfa Aesar L03010

H332; H403 Novochemy
[NC-29438]

IRRITANT Alfa Aesar L03010

Irritant SynQuest 4H56-1-6U, 62348

P305+P351+P338 Alfa Aesar L03010

P309+P311; P211; P242 Novochemy
[NC-29438]

R52/53 Novochemy
[NC-29438]

Warning Alfa Aesar L03010

Warning Novochemy
[NC-29438]

WARNING: Irritates skin and eyes Alfa Aesar L03010

Gas Chromatography

Retention Index (Kovats):

1154 (estimated with error: 89) NIST Spectra mainlib_230028, replib_71095, replib_249688

Retention Index (Normal Alkane):

1174.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 1570452; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri

Retention Index (Linear):

1201 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 280 C; End time: 3 min; Start time: 10 min; CAS no: 1570452; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri

1755 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 21 min; Start time: 5 min; CAS no: 1570452; Active phase: CAM; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri

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

Density:	1.1±0.1 g/cm³
Boiling Point:	219.5±0.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization:	45.6±3.0 kJ/mol
Flash Point:	87.8±0.0 °C
Index of Refraction:	1.506
Molar Refractivity:	40.8±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	1.42
ACD/LogD (pH 5.5):	1.23
ACD/BCF (pH 5.5):	5.02
ACD/KOC (pH 5.5):	110.29
ACD/LogD (pH 7.4):	1.23
ACD/BCF (pH 7.4):	5.05
ACD/KOC (pH 7.4):	110.88
Polar Surface Area:	39 Å²
Polarizability:	16.2±0.5 10^-24cm³
Surface Tension:	40.6±3.0 dyne/cm
Molar Volume:	137.1±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) = 1.13
 Log Kow (Exper. database match) = 1.43
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 224.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): 32.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.134 (Mean VP of Antoine & Grain methods)
 MP (exp database): 23 deg C
 BP (exp database): 219.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4506
 log Kow used: 1.43 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.0563e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.03E-008 atm-m3/mole
 Group Method: 2.74E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.915E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.43 (exp database)
 Log Kaw used: -5.608 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.038
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6952
 Biowin2 (Non-Linear Model) : 0.9646
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7912 (weeks )
 Biowin4 (Primary Survey Model) : 3.8399 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6554
 Biowin6 (MITI Non-Linear Model): 0.7460
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2137
 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): 16.7 Pa (0.125 mm Hg)
 Log Koa (Koawin est ): 7.038
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.8E-007 
 Octanol/air (Koa) model: 2.68E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.5E-006 
 Mackay model : 1.44E-005 
 Octanol/air (Koa) model: 0.000214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.7813 E-12 cm3/molecule-sec
 Half-Life = 6.005 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 72.056 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 143
 Log Koc: 2.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
 Kb Half-Life at pH 8: 212.462 days 
 Kb Half-Life at pH 7: 5.817 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.401 (BCF = 2.518)
 log Kow used: 1.43 (expkow database)

 Volatilization from Water:
 Henry LC: 2.74E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.627E+004 hours (1095 days)
 Half-Life from Model Lake : 2.867E+005 hours (1.195E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.96 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.86 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 0.529 144 1000 
 Water 30.8 360 1000 
 Soil 68.6 720 1000 
 Sediment 0.0706 3.24e+003 0 
 Persistence Time: 610 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.13
 Log Kow (Exper. database match) = 1.43
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 224.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): 32.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.134 (Mean VP of Antoine & Grain methods)
 MP (exp database): 23 deg C
 BP (exp database): 219.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4506
 log Kow used: 1.43 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.0563e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.03E-008 atm-m3/mole
 Group Method: 2.74E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.915E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.43 (exp database)
 Log Kaw used: -5.608 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.038
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6952
 Biowin2 (Non-Linear Model) : 0.9646
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7912 (weeks )
 Biowin4 (Primary Survey Model) : 3.8399 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6554
 Biowin6 (MITI Non-Linear Model): 0.7460
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2137
 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): 16.7 Pa (0.125 mm Hg)
 Log Koa (Koawin est ): 7.038
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.8E-007 
 Octanol/air (Koa) model: 2.68E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.5E-006 
 Mackay model : 1.44E-005 
 Octanol/air (Koa) model: 0.000214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.7813 E-12 cm3/molecule-sec
 Half-Life = 6.005 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 72.056 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 143
 Log Koc: 2.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
 Kb Half-Life at pH 8: 212.462 days 
 Kb Half-Life at pH 7: 5.817 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.401 (BCF = 2.518)
 log Kow used: 1.43 (expkow database)

 Volatilization from Water:
 Henry LC: 2.74E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.627E+004 hours (1095 days)
 Half-Life from Model Lake : 2.867E+005 hours (1.195E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.96 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.86 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 0.529 144 1000 
 Water 30.8 360 1000 
 Soil 68.6 720 1000 
 Sediment 0.0706 3.24e+003 0 
 Persistence Time: 610 hr

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Ethyl isonicotinate C8H9NO2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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