ChemSpider 2D Image | 2-cyanopropene | C4H5N

2-cyanopropene

  • Molecular FormulaC4H5N
  • Average mass67.089 Da
  • Monoisotopic mass67.042198 Da
  • ChemSpider ID29101

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

126-98-7 [RN]
2-Cyano-1-propene
2-cyanopropene
2-methylprop-2-enenitrile
2-Propenenitrile, 2-methyl- [ACD/Index Name]
a-Methylacrylonitrile
Methacrylonitril [German] [ACD/IUPAC Name]
Methacrylonitrile [ACD/IUPAC Name]
Méthacrylonitrile [French] [ACD/IUPAC Name]
MFCD00001872 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

195413_ALDRICH [DBID]
442640_SUPELCO [DBID]
64040_FLUKA [DBID]
AI3-52399 [DBID]
CCRIS 4841 [DBID]
HSDB 5613 [DBID]
NCGC00090742-01 [DBID]
NSC 20659 [DBID]
NSC 24145 [DBID]
NSC24145 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with an odor like bitter almonds. NIOSH UD1400000
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH UD1400000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH UD1400000
    • Symptoms:

      Irritation eyes, skin; lacrimation (discharge of tears); in animals: convulsions, loss of motor control in hind limbs NIOSH UD1400000
    • Target Organs:

      Eyes, skin, central nervous system NIOSH UD1400000
    • Incompatibility:

      Strong acids, strong oxidizers, alkali, light [Note: Polymerization may occur due to elevated temperature, visible light, or contact with a concentrated alkali.] NIOSH UD1400000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH UD1400000
    • Exposure Limits:

      NIOSH REL : TWA 1 ppm (3 mg/m 3 ) [skin] OSHA PEL ?: none NIOSH UD1400000
  • Gas Chromatography
    • Retention Index (Kovats):

      631 (estimated with error: 83) NIST Spectra mainlib_291472, replib_35004, replib_229261
      574.9 (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: 126987; 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
      611 (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: 126987; 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
      614 (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: 126987; 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
      560 (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: 126987; 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., 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: 160 C; CAS no: 126987; 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):

      576.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 126987; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      571.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 126987; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      575 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 126987; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., New Application of the Retention Index Concept in Gas and High Performance Liquid Chromatography, Fresenius' J. Anal. Chem., 365, 1999, 305-309, In original 305-309., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 126987; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Influence of the Variations of Dynamics Molecular Parameterts on the Additivity of Chromatigraphic Retention Indices of Products of Organic Reactions Relative to Initial Reagents, Dokl. Akad. Nauk (Rus.), 353(5), 1997, 625-627, In original 625-627.) NIST Spectra nist ri
      602.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 126987; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
      996.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 126987; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) 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: 90.3±0.0 °C at 760 mmHg
Vapour Pressure: 56.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.0±3.0 kJ/mol
Flash Point: 12.2±0.0 °C
Index of Refraction: 1.400
Molar Refractivity: 20.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.68
ACD/KOC (pH 5.5): 88.46
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.68
ACD/KOC (pH 7.4): 88.46
Polar Surface Area: 24 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 82.8±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) =  0.76
    Log Kow (Exper. database match) =  0.68
       Exper. Ref:  Tanii,H & Hashimoto,K (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  56.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -35.8 deg C
    BP  (exp database):  90.3 deg C
    VP  (exp database):  7.12E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.943e+004
       log Kow used: 0.68 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.54e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52177 mg/L
    Wat Sol (Exper. database match) =  25400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.47E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.572E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (exp database)
  Log Kaw used:  -1.996  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.676
      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)    :   0.5970
   Biowin6 (MITI Non-Linear Model):   0.7108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6095
 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):  9.49E+003 Pa (71.2 mm Hg)
  Log Koa (Koawin est  ): 2.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-010 
       Octanol/air (Koa) model:  1.16E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-008 
       Mackay model           :  2.53E-008 
       Octanol/air (Koa) model:  9.31E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3600 E-12 cm3/molecule-sec
      Half-Life =     1.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.353 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.83E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.83
      Log Koc:  1.108 

 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: 0.68 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000247 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.777  hours
    Half-Life from Model Lake :      98.98  hours   (4.124 days)

 Removal In Wastewater Treatment:
    Total removal:              12.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.61  percent
    Total to Air:               10.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.6            28.9         1000       
   Water     50.7            360          1000       
   Soil      38.7            720          1000       
   Sediment  0.0969          3.24e+003    0          
     Persistence Time: 184 hr




                    

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