Home Page Flashcards 4-t-butylpyridine C9H13N structure - Flashcards

4-t-butylpyridine C9H13N structure – Flashcards

Flashcard maker : Jazzlyn Howe

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Retention Index (Kovats):
Retention Index (Linear):

Molecular Formula	C₉H₁₃N
Average mass	135.206 Da
Density	0.9±0.1 g/cm³
Boiling Point	197.1±9.0 °C at 760 mmHg
Flash Point	63.3±0.0 °C
Molar Refractivity	42.7±0.3 cm³
Polarizability	16.9±0.5 10^-24cm³
Surface Tension	30.0±3.0 dyne/cm
Molar Volume	149.3±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -41 °C Jean-Claude Bradley Open Melting Point Dataset 17951
- Experimental Boiling Point:
  
  196-197 °C LabNetwork LN00225717
- Experimental Flash Point:
  
  67 °C LabNetwork LN00225717

Gas Chromatography

Retention Index (Kovats):

1001 (estimated with error: 83) NIST Spectra mainlib_232099, replib_114641, replib_164142

1067.3 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 3978812; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 3978812; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri

1070 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 3978812; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri

1073.3 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 3978812; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri

Retention Index (Linear):

1070.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 3978812; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density:	0.9±0.1 g/cm³
Boiling Point:	197.1±9.0 °C at 760 mmHg
Vapour Pressure:	0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization:	41.6±3.0 kJ/mol
Flash Point:	63.3±0.0 °C
Index of Refraction:	1.484
Molar Refractivity:	42.7±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	2.41
ACD/LogD (pH 5.5):	1.85
ACD/BCF (pH 5.5):	10.73
ACD/KOC (pH 5.5):	128.23
ACD/LogD (pH 7.4):	2.43
ACD/BCF (pH 7.4):	41.40
ACD/KOC (pH 7.4):	494.79
Polar Surface Area:	13 Å²
Polarizability:	16.9±0.5 10^-24cm³
Surface Tension:	30.0±3.0 dyne/cm
Molar Volume:	149.3±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) = 2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 179.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): 4.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.429 (Mean VP of Antoine & Grain methods)
 MP (exp database): -41 deg C
 BP (exp database): 196.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 421.6
 log Kow used: 2.71 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7606.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.82E-005 atm-m3/mole
 Group Method: 1.31E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.810E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.71 (KowWin est)
 Log Kaw used: -3.128 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.838
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3447
 Biowin2 (Non-Linear Model) : 0.0934
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4741 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4805 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3781
 Biowin6 (MITI Non-Linear Model): 0.2891
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5225
 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): 52.3 Pa (0.392 mm Hg)
 Log Koa (Koawin est ): 5.838
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.74E-008 
 Octanol/air (Koa) model: 1.69E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.07E-006 
 Mackay model : 4.59E-006 
 Octanol/air (Koa) model: 1.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.3170 E-12 cm3/molecule-sec
 Half-Life = 8.122 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 97.458 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.33E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 235.5
 Log Koc: 2.372 

 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 = 1.390 (BCF = 24.53)
 log Kow used: 2.71 (estimated)

 Volatilization from Water:
 Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 53.16 hours (2.215 days)
 Half-Life from Model Lake : 677.4 hours (28.22 days)

 Removal In Wastewater Treatment:
 Total removal: 4.55 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.73 percent
 Total to Air: 0.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.67 195 1000 
 Water 20.5 900 1000 
 Soil 76.6 1.8e+003 1000 
 Sediment 0.252 8.1e+003 0 
 Persistence Time: 980 hr

Click to predict properties on the Chemicalize site

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4-t-butylpyridine C9H13N structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Retention Index (Kovats):

Retention Index (Linear):

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