ChemSpider 2D Image | Allyl Cyanide | C4H5N

Allyl Cyanide

  • Molecular FormulaC4H5N
  • Average mass67.089 Da
  • Monoisotopic mass67.042198 Da
  • ChemSpider ID13876176

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Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

109-75-1 [RN]
203-701-1 [EINECS]
3-Butenenitrile [ACD/Index Name] [ACD/IUPAC Name]
3-Butènenitrile [French] [ACD/IUPAC Name]
3-Butennitril [German] [ACD/IUPAC Name]
Allyl Cyanide [Wiki]
but-3-enenitrile
Vinylacetonitrile
1-Butene-4-nitrile
1-cyano-2-propene
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

122793_ALDRICH [DBID]
AI3-18438 [DBID]
NSC 2583 [DBID]
NSC2583 [DBID]
TL 350 [DBID]
ZINC01641012 [DBID]
  • Experimental Physico-chemical Properties
  • 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




                    

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