ChemSpider 2D Image | Cyclopropanenitrile | C4H5N

Cyclopropanenitrile

  • Molecular FormulaC4H5N
  • Average mass67.089 Da
  • Monoisotopic mass67.042198 Da
  • ChemSpider ID71940

More details:






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

Cyclopropancarbonitril [German] [ACD/IUPAC Name]
Cyclopropane carbonitrile
Cyclopropanecarbonitrile [ACD/Index Name] [ACD/IUPAC Name]
Cyclopropanecarbonitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
Cyclopropanenitrile
226-836-8 [EINECS]
5500-21-0 [RN]
Cyanocyclopropane
Cyclopropyl Cyanide
Cyclopropylnitrile
More...

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

29910_FLUKA [DBID]
AI3-07023 [DBID]
C117609_ALDRICH [DBID]
NSC 60191 [DBID]
NSC60191 [DBID]
ZINC01690063 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-23/24/25 Alfa Aesar A11125
      36/37-45 Alfa Aesar A11125
      6.1 Alfa Aesar A11125
      Danger Alfa Aesar A11125
      Danger Biosynth Q-200911
      DANGER: FLAMMABLE, POISON, severe irritant Alfa Aesar A11125
      Flammable/Toxic SynQuest 3237-1-Y6, 57396
      GHS02; GHS06 Biosynth Q-200911
      H226; H301; H311; H315; H319; H331; H335 Biosynth Q-200911
      H301-H311-H330-H226 Alfa Aesar A11125
      IRRITANT Matrix Scientific 085796
      P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar A11125
      P261; P280; P301+P310; P305+P351+P338; P311 Biosynth Q-200911
  • Gas Chromatography
    • Retention Index (Kovats):

      666 (estimated with error: 83) NIST Spectra mainlib_69507
      684 (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: 5500210; 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
      644 (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: 5500210; 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
      645 (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: 5500210; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 135.0±9.0 °C at 760 mmHg
Vapour Pressure: 7.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±0.0 kJ/mol
Flash Point: 32.8±0.0 °C
Index of Refraction: 1.443
Molar Refractivity: 18.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.81
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.81
Polar Surface Area: 24 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 33.8±5.0 dyne/cm
Molar Volume: 69.6±5.0 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) =  0.65
    Log Kow (Exper. database match) =  0.68
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  135.1 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 Estimate from Fragments:
    Wat Sol (v1.01 est) =  49209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.612E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (exp database)
  Log Kaw used:  -3.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.694
      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)    :   0.6361
   Biowin6 (MITI Non-Linear Model):   0.7625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6355
 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):  977 Pa (7.33 mm Hg)
  Log Koa (Koawin est  ): 3.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-009 
       Octanol/air (Koa) model:  1.21E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-007 
       Mackay model           :  2.46E-007 
       Octanol/air (Koa) model:  9.71E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0677 E-12 cm3/molecule-sec
      Half-Life =   158.049 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.78E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.64
      Log Koc:  1.194 

 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:  2.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.07  hours
    Half-Life from Model Lake :      298.5  hours   (12.44 days)

 Removal In Wastewater Treatment:
    Total removal:               3.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.5            3.79e+003    1000       
   Water     42.5            360          1000       
   Soil      45.9            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 350 hr




                    

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