Home Page Flashcards Allyl Cyanide C4H5N structure - Flashcards

Allyl Cyanide C4H5N structure – Flashcards

Flashcard maker : Julie Noel

Contents

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

Molecular Formula	C₄H₅N
Average mass	67.089 Da
Density	0.8±0.1 g/cm³
Boiling Point	119.0±0.0 °C at 760 mmHg
Flash Point	23.9±0.0 °C
Molar Refractivity	20.2±0.3 cm³
Polarizability	8.0±0.5 10^-24cm³
Surface Tension	26.6±3.0 dyne/cm
Molar Volume	83.0±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -87 °C Jean-Claude Bradley Open Melting Point Dataset 26658
  
  -87 °C Alfa Aesar 44775
  
  -87 °C LabNetwork LN00116497
  
  -87 °C FooDB FDB003384
- Experimental Boiling Point:
  
  118-120 °C Alfa Aesar
  
  118-120 °C Alfa Aesar 44775
  
  116-121 °C LabNetwork LN00116497
  
  119 °C FooDB FDB003384
- Experimental Flash Point:
  
  24 °C Alfa Aesar
  
  24 °F (-4.4444 °C)
  Alfa Aesar 44775
  
  24 °C LabNetwork LN00116497
- Experimental Gravity:
  
  20 g/mL Merck Millipore 1853
  
  20 g/l Merck Millipore 1853, 800258
  
  0.834 g/mL Alfa Aesar 44775
- Experimental Refraction Index:
  
  1.405 Alfa Aesar 44775
  
  20 FooDB FDB003384

Miscellaneous

Safety:

10-20/21-25-36/37-63 Alfa Aesar 44775

26-36/37-45 Alfa Aesar 44775

3 Alfa Aesar 44775

Danger Alfa Aesar 44775

DANGER: FLAMMABLE, POISON, irritates skin and eyes. Alfa Aesar 44775

H301-H226-H361-H312-H332-H319-H335 Alfa Aesar 44775

P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 44775

Gas Chromatography

Retention Index (Kovats):

654 (estimated with error: 83) NIST Spectra mainlib_125374, replib_203, replib_150968, replib_230174

625.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Start T: 20 C; CAS no: 109751; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 2 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan’s atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 591, 1992, 297-301.) NIST Spectra nist ri

673 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.15 mm; Column length: 12 m; Column type: Capillary; Start T: 30 C; CAS no: 109751; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C., Gas chromatography of Titan’s atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns, J. Chromatogr. A, 708, 1995, 283-291.) NIST Spectra nist ri

680 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.15 mm; Column length: 12 m; Column type: Capillary; Start T: 30 C; CAS no: 109751; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C., Gas chromatography of Titan’s atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns, J. Chromatogr. A, 708, 1995, 283-291.) NIST Spectra nist ri

611 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 100 C; CAS no: 109751; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan’s atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54.) NIST Spectra nist ri

Retention Index (Normal Alkane):

655 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; CAS no: 109751; Active phase: SE-54; Data type: Normal alkane RI; Authors: Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y., Analysis of volatile components in ox feces by capillary gas chromatography, Beijing Daxue Xuebao Ziran Kexueban, 34(6), 1998, 720-725.) NIST Spectra nist ri

658 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; Start time: 3 min; CAS no: 109751; Active phase: SE-54; Data type: Normal alkane RI; Authors: Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y., Analysis of volatile components in ox feces by capillary gas chromatography, Beijing Daxue Xuebao Ziran Kexueban, 34(6), 1998, 720-725.) NIST Spectra nist ri

1186 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 109751; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 41, 2008, 838-848., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 109751; Active phase: Supelcowax-10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Study of the precision in the purge-and-trap-gas-chromatography-mass-spectrometry analysis of volatile compounds in honey, J. Chromatogr. A., 1216, 2009, 3300-3304., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 109751; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri

Retention Index (Linear):

658 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 5C(5min) => 3C/min => 20C => 5C/min =>100C 15C/min => 150C (5min); CAS no: 109751; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Engel, E.; Baty, C.; le Corre, D.; Souchon, I.; Martin, N., Flavor-active compounds potentially implicated in cooked cauliflower acceptance, J. Agric. Food Chem., 50, 2002, 6459-6467., 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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 109751; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Dalluge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 974, 2002, 169-184.) NIST Spectra nist ri

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

Density:	0.8±0.1 g/cm³
Boiling Point:	119.0±0.0 °C at 760 mmHg
Vapour Pressure:	16.3±0.2 mmHg at 25°C
Enthalpy of Vaporization:	35.7±3.0 kJ/mol
Flash Point:	23.9±0.0 °C
Index of Refraction:	1.402
Molar Refractivity:	20.2±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	0.40
ACD/LogD (pH 5.5):	0.61
ACD/BCF (pH 5.5):	1.72
ACD/KOC (pH 5.5):	51.32
ACD/LogD (pH 7.4):	0.61
ACD/BCF (pH 7.4):	1.72
ACD/KOC (pH 7.4):	51.32
Polar Surface Area:	24 Å²
Polarizability:	8.0±0.5 10^-24cm³
Surface Tension:	26.6±3.0 dyne/cm
Molar Volume:	83.0±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) = 0.70
 Log Kow (Exper. database match) = 0.40
 Exper. Ref: Tanii,H & Hashimoto,K (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 118.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): -59.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 16.4 (Mean VP of Antoine & Grain methods)
 MP (exp database): -87 deg C
 BP (exp database): 119 deg C
 VP (exp database): 1.85E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.37e+004
 log Kow used: 0.40 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 31749 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.01E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.296E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.40 (exp database)
 Log Kaw used: -2.785 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.185
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0226
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9685 (weeks )
 Biowin4 (Primary Survey Model) : 3.6857 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6522
 Biowin6 (MITI Non-Linear Model): 0.7921
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6415
 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): 2.47E+003 Pa (18.5 mm Hg)
 Log Koa (Koawin est ): 3.185
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.22E-009 
 Octanol/air (Koa) model: 3.76E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.39E-008 
 Mackay model : 9.73E-008 
 Octanol/air (Koa) model: 3.01E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.3275 E-12 cm3/molecule-sec
 Half-Life = 0.803 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.631 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 7.06E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 15.31
 Log Koc: 1.185 

 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: 0.40 (expkow database)

 Volatilization from Water:
 Henry LC: 4.01E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 12.79 hours
 Half-Life from Model Lake : 208.3 hours (8.678 days)

 Removal In Wastewater Treatment:
 Total removal: 3.95 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.73 percent
 Total to Air: 2.13 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.19 10.5 1000 
 Water 48.1 360 1000 
 Soil 49.7 720 1000 
 Sediment 0.09 3.24e+003 0 
 Persistence Time: 282 hr

Click to predict properties on the Chemicalize site

Allyl Cyanide C4H5N structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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