Home Page Flashcards p-Formylpyridine C6H5NO structure - Flashcards

p-Formylpyridine C6H5NO structure – Flashcards

Flashcard maker : Ewan Knight

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Appearance:
Safety:
Retention Index (Kovats):

Molecular Formula	C₆H₅NO
Average mass	107.110 Da
Density	1.1±0.1 g/cm³
Boiling Point	192.3±0.0 °C at 760 mmHg
Flash Point	54.4±0.0 °C
Molar Refractivity	31.1±0.3 cm³
Polarizability	12.3±0.5 10^-24cm³
Surface Tension	46.6±3.0 dyne/cm
Molar Volume	94.3±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

-4 °C SynQuest

-4 °C Alfa Aesar

-4 °C Manchester Organics K21274

-4 °C Jean-Claude Bradley Open Melting Point Dataset 8362

-4 °C Alfa Aesar A10656

-4 °C SynQuest 64492, 4H15-1-V8

4 °C Biosynth Q-101279

-4–2 °C LabNetwork LN00008362

Experimental Boiling Point:

198 °C Alfa Aesar

71-73 deg C / 10 mmHg (211.8069-214.5498 °C / 760 mmHg)
Manchester Organics K21274

198 °C Alfa Aesar A10656

81-84 °C SynQuest 64492, 4H15-1-V8

71 °C Biosynth Q-101279

Experimental Flash Point:

75 °C Alfa Aesar

82 °C Biosynth Q-101279

75 °F (23.8889 °C)
Alfa Aesar A10656

75 °C SynQuest 64492, 4H15-1-V8

130 °C LabNetwork LN00008362
Experimental Gravity:

20 g/mL Merck Millipore 1748

20 g/l Merck Millipore 1748, 807469

1.137 g/mL Biosynth Q-101279

1.132 g/mL Alfa Aesar A10656

1.132 g/mL SynQuest 4H15-1-V8

82 g/mL Biosynth Q-101279
Experimental Refraction Index:

1.54 SynQuest 4H15-1-V8

1.544 Alfa Aesar A10656

1.544 SynQuest 64492, 4H15-1-V8

Miscellaneous

Appearance:

Light-yellow Liquid Novochemy
[NC-30735]

Safety:

20/21/22 Novochemy
[NC-30735]

20/21/36/37/39 Novochemy
[NC-30735]

24-26-37-60 Alfa Aesar A10656

36/37/38-43 Alfa Aesar A10656

GHS07 Biosynth Q-101279

GHS07; GHS09 Novochemy
[NC-30735]

H315; H319; H335 Biosynth Q-101279

H315-H319-H317-H335 Alfa Aesar A10656

H332; H403 Novochemy
[NC-30735]

IRRITANT Matrix Scientific 081651

Irritant/Keep Cold/Air Sensitive SynQuest 4H15-1-V8, 64492

P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-101279

P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10656

P305+P351+P338; P376; P270 Novochemy
[NC-30735]

R52/53 Novochemy
[NC-30735]

Warning Alfa Aesar A10656

Warning Biosynth Q-101279

Warning Novochemy
[NC-30735]

WARNING: Irritates lungs, eyes, skin Alfa Aesar A10656

Xi Abblis Chemicals AB1001195

Gas Chromatography

Retention Index (Kovats):

976 (estimated with error: 89) NIST Spectra mainlib_134234, replib_231268, replib_223446

1025 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 872855; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) NIST Spectra nist ri

1668 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 872855; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) 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:	192.3±0.0 °C at 760 mmHg
Vapour Pressure:	0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization:	42.9±3.0 kJ/mol
Flash Point:	54.4±0.0 °C
Index of Refraction:	1.573
Molar Refractivity:	31.1±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	0.43
ACD/LogD (pH 5.5):	0.36
ACD/BCF (pH 5.5):	1.10
ACD/KOC (pH 5.5):	37.23
ACD/LogD (pH 7.4):	0.36
ACD/BCF (pH 7.4):	1.11
ACD/KOC (pH 7.4):	37.47
Polar Surface Area:	30 Å²
Polarizability:	12.3±0.5 10^-24cm³
Surface Tension:	46.6±3.0 dyne/cm
Molar Volume:	94.3±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) = 0.52
 Log Kow (Exper. database match) = 0.43
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 190.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.97 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.568 (Mean VP of Antoine & Grain methods)
 BP (exp database): 77-78 @ 12 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.774e+004
 log Kow used: 0.43 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.4497e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.76E-008 atm-m3/mole
 Group Method: 3.15E-008 atm-m3/mole
 Exper Database: 1.77E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.677E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.43 (exp database)
 Log Kaw used: -5.140 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.570
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8266
 Biowin2 (Non-Linear Model) : 0.9991
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7706 (weeks )
 Biowin4 (Primary Survey Model) : 3.8711 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8043
 Biowin6 (MITI Non-Linear Model): 0.9000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2180
 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): 69.1 Pa (0.518 mm Hg)
 Log Koa (Koawin est ): 5.570
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.34E-008 
 Octanol/air (Koa) model: 9.12E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.57E-006 
 Mackay model : 3.47E-006 
 Octanol/air (Koa) model: 7.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.0657 E-12 cm3/molecule-sec
 Half-Life = 0.627 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.521 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.52E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 32.67
 Log Koc: 1.514 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.43 (expkow database)

 Volatilization from Water:
 Henry LC: 1.77E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3424 hours (142.7 days)
 Half-Life from Model Lake : 3.744E+004 hours (1560 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 1.27 15 1000 
 Water 43.9 360 1000 
 Soil 54.7 720 1000 
 Sediment 0.0823 3.24e+003 0 
 Persistence Time: 396 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.52
 Log Kow (Exper. database match) = 0.43
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 190.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.97 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.568 (Mean VP of Antoine & Grain methods)
 BP (exp database): 77-78 @ 12 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.774e+004
 log Kow used: 0.43 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.4497e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.76E-008 atm-m3/mole
 Group Method: 3.15E-008 atm-m3/mole
 Exper Database: 1.77E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.677E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.43 (exp database)
 Log Kaw used: -5.140 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.570
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8266
 Biowin2 (Non-Linear Model) : 0.9991
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7706 (weeks )
 Biowin4 (Primary Survey Model) : 3.8711 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8043
 Biowin6 (MITI Non-Linear Model): 0.9000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2180
 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): 69.1 Pa (0.518 mm Hg)
 Log Koa (Koawin est ): 5.570
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.34E-008 
 Octanol/air (Koa) model: 9.12E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.57E-006 
 Mackay model : 3.47E-006 
 Octanol/air (Koa) model: 7.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.0657 E-12 cm3/molecule-sec
 Half-Life = 0.627 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.521 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.52E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 32.67
 Log Koc: 1.514 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.43 (expkow database)

 Volatilization from Water:
 Henry LC: 1.77E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3424 hours (142.7 days)
 Half-Life from Model Lake : 3.744E+004 hours (1560 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 1.27 15 1000 
 Water 43.9 360 1000 
 Soil 54.7 720 1000 
 Sediment 0.0823 3.24e+003 0 
 Persistence Time: 396 hr

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p-Formylpyridine C6H5NO structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

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