Home Page Flashcards 3-Methoxypyridine C6H7NO structure - Flashcards

3-Methoxypyridine C6H7NO structure – Flashcards

Flashcard maker : William Jordan

Contents

Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₆H₇NO
Average mass	109.126 Da
Density	1.0±0.1 g/cm³
Boiling Point	168.0±13.0 °C at 760 mmHg
Flash Point	58.8±10.1 °C
Molar Refractivity	31.0±0.3 cm³
Polarizability	12.3±0.5 10^-24cm³
Surface Tension	34.3±3.0 dyne/cm
Molar Volume	106.7±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  65 °C / 15 mmHg (190.9209 °C / 760 mmHg)
  SynQuest 67366, 4H07-1-Z0
- Experimental Flash Point:
  
  71 °C SynQuest 67366, 4H07-1-Z0
  
  71 °C LabNetwork LN00175435
- Experimental Gravity:
  
  1.083 g/mL SynQuest 4H07-1-Z0
  
  1.083 g/mL Fluorochem
  
  1.083 g/l Fluorochem 079847

Miscellaneous

Safety:

GHS07 Biosynth W-104472

H315; H319; H335 Biosynth W-104472

IRRITANT Matrix Scientific 076574

Irritant SynQuest 4H07-1-Z0, 67366

P261; P305+P351+P338 Biosynth W-104472

Warning Biosynth W-104472

Gas Chromatography

Retention Index (Kovats):

863 (estimated with error: 89) NIST Spectra mainlib_1475

Retention Index (Normal Alkane):

960 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 7295763; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

963 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 7295763; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

993 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min=>85C=>1C/min=>145C=>3C/min=>250C; CAS no: 7295763; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Guyot, C.; Bouseta, A.; Scheirman, V.; Collin, S., Floral origin markers of chestnut and lime tree honeys, J. Agric. Food Chem., 46, 1998, 625-633.) NIST Spectra nist ri

1011.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 7295763; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri

998 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 250 C; End time: 45 min; Start time: 15 min; CAS no: 7295763; Active phase: HP-5; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Boylston, T.D.; Viniyard, B.T., Isolation of volatile flavor compounds from peanut butter using purge-and-trap technique, in Instrumental Methods in Food and Beverage Analysis, D. Wetzel and G. Charalambous, ed(s), 1998, 225-243.) NIST Spectra nist ri

1570 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C(4min) =>2C/min =>170C(25min)=>10C/min =>210C(10min); CAS no: 7295763; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

1581 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C(4min) =>2C/min =>170C(25min)=>10C/min =>210C(10min); CAS no: 7295763; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

1579 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; Start time: 4 min; CAS no: 7295763; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimoda, M.; Shiratsuchi, H.; Minegishi, Y.; Osajima, Y., Flavor deterioration of nonfermented coarse-cut sausage during storage. Flavor as a factor of quality for nonfermented sausage. 2, J. Agric. Food Chem., 41(6), 1993, 946-950.) NIST Spectra nist ri

Retention Index (Linear):

966 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 7295763; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) NIST Spectra nist ri

1584 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 7295763; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in fermented soybean (Glycine max) curds, J. Agric. Food Chem., 47, 1999, 2690-2696.) NIST Spectra nist ri

1579 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 30 min; Start time: 4 min; CAS no: 7295763; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Minegishi, Y.; Osajima, Y., Isolation and identification of volatile flavor compounds in nonfermented coarse-cut sausage. Flavor as a quality factor of nonfermented sausage. 1, J. Agric. Food Chem., 41(4), 1993, 647-652.) NIST Spectra nist ri

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

Density:	1.0±0.1 g/cm³
Boiling Point:	168.0±13.0 °C at 760 mmHg
Vapour Pressure:	2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization:	38.8±3.0 kJ/mol
Flash Point:	58.8±10.1 °C
Index of Refraction:	1.493
Molar Refractivity:	31.0±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	1.08
ACD/LogD (pH 5.5):	1.12
ACD/BCF (pH 5.5):	4.02
ACD/KOC (pH 5.5):	89.72
ACD/LogD (pH 7.4):	1.19
ACD/BCF (pH 7.4):	4.76
ACD/KOC (pH 7.4):	106.21
Polar Surface Area:	22 Å²
Polarizability:	12.3±0.5 10^-24cm³
Surface Tension:	34.3±3.0 dyne/cm
Molar Volume:	106.7±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) = 0.89
 Log Kow (Exper. database match) = 0.99
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 159.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): -8.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.58 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.563e+004
 log Kow used: 0.99 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.6069e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.17E-007 atm-m3/mole
 Group Method: 4.88E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.370E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.99 (exp database)
 Log Kaw used: -4.768 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.758
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6729
 Biowin2 (Non-Linear Model) : 0.8879
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6857 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7487 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5825
 Biowin6 (MITI Non-Linear Model): 0.6766
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1939
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 313 Pa (2.35 mm Hg)
 Log Koa (Koawin est ): 5.758
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.57E-009 
 Octanol/air (Koa) model: 1.41E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.46E-007 
 Mackay model : 7.66E-007 
 Octanol/air (Koa) model: 1.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.9102 E-12 cm3/molecule-sec
 Half-Life = 2.178 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.140 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.56E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 117.8
 Log Koc: 2.071 

 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: 0.99 (expkow database)

 Volatilization from Water:
 Henry LC: 4.88E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 126.4 hours (5.267 days)
 Half-Life from Model Lake : 1466 hours (61.1 days)

 Removal In Wastewater Treatment:
 Total removal: 2.16 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 percent
 Total to Air: 0.28 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.76 52.3 1000 
 Water 48.6 900 1000 
 Soil 48.5 1.8e+003 1000 
 Sediment 0.102 8.1e+003 0 
 Persistence Time: 592 hr

Click to predict properties on the Chemicalize site

3-Methoxypyridine C6H7NO structure – Flashcards

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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