ChemSpider 2D Image | 4-Pentenenitrile | C5H7N

4-Pentenenitrile

  • Molecular FormulaC5H7N
  • Average mass81.116 Da
  • Monoisotopic mass81.057846 Da
  • ChemSpider ID11116

More details:






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

1-Cyano-3-butene
4-Pentenenitrile [ACD/Index Name] [ACD/IUPAC Name]
4-Pentènenitrile [French] [ACD/IUPAC Name]
4-Pentennitril [German] [ACD/IUPAC Name]
Pent-4-enenitrile
[592-51-8]
1-Cyano-3-butene,Allylacetonitrile
1-cyanobut-3-ene
209-762-0 [EINECS]
3-Butenyl cyanide
More...

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

553077_ALDRICH [DBID]
HSDB 5709 [DBID]
NCGC00091813-01 [DBID]
ZINC02034589 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with strongoxidizing agents. May generate toxic gases in a fire. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, good ventilation, gloves. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      735 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 40 min; CAS no: 592518; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Valette, L.; Fernandez, X.; Poulain, S.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Chemical composition of the volatile extracts from Brassica oleracea L. var. botrytis 'Romanesco' cauliflower seeds, Flavour Fragr. J., 21, 2006, 107-110.) NIST Spectra nist ri
      731 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 60 min; CAS no: 592518; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bendimerad, N.; Bendiab, S.A.T., Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria, J. Agric. Food Chem., 53, 2005, 2947-2952.) NIST Spectra nist ri
      1275 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 60 min; CAS no: 592518; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bendimerad, N.; Bendiab, S.A.T., Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria, J. Agric. Food Chem., 53, 2005, 2947-2952.) NIST Spectra nist ri
    • Retention Index (Linear):

      742 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 592518; Active phase: Mega 5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928.) NIST Spectra nist ri
      1275 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 592518; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928.) 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: 140.9±9.0 °C at 760 mmHg
Vapour Pressure: 6.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 46.2±3.8 °C
Index of Refraction: 1.414
Molar Refractivity: 24.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.17
ACD/KOC (pH 5.5): 79.55
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.17
ACD/KOC (pH 7.4): 79.55
Polar Surface Area: 24 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 99.5±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  140 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6794
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-005  atm-m3/mole
   Group Method:   2.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.992E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -2.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0159
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9375  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6599
   Biowin6 (MITI Non-Linear Model):   0.7961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6675
 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):  780 Pa (5.85 mm Hg)
  Log Koa (Koawin est  ): 3.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-009 
       Octanol/air (Koa) model:  1.75E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-007 
       Mackay model           :  3.08E-007 
       Octanol/air (Koa) model:  1.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6304 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.820 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): 2.23E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.23
      Log Koc:  1.451 

 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 = 0.217 (BCF = 1.65)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      22.98  hours
    Half-Life from Model Lake :      326.2  hours   (13.59 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                1.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            6.79         1000       
   Water     42.7            360          1000       
   Soil      56              720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 324 hr




                    

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