ChemSpider 2D Image | (2E)-4-(2-Cyclopropen-1-ylidene)-2-butenenitrile | C7H5N

(2E)-4-(2-Cyclopropen-1-ylidene)-2-butenenitrile

  • Molecular FormulaC7H5N
  • Average mass103.121 Da
  • Monoisotopic mass103.042198 Da
  • ChemSpider ID9084763

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-(2-Cyclopropen-1-yliden)-2-butennitril [German] [ACD/IUPAC Name]
(2E)-4-(2-Cyclopropen-1-ylidene)-2-butenenitrile [ACD/IUPAC Name]
(2E)-4-(2-Cyclopropén-1-ylidène)-2-butènenitrile [French] [ACD/IUPAC Name]
2-Butenenitrile, 4-(2-cyclopropen-1-ylidene)-, (2E)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 248.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 104.0±11.2 °C
Index of Refraction: 1.734
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.40
ACD/KOC (pH 5.5): 131.48
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.40
ACD/KOC (pH 7.4): 131.48
Polar Surface Area: 24 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 78.4±3.0 dyne/cm
Molar Volume: 83.8±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.259  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2628
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7608.8 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 :   1.10E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -2.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0055
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8889  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5079
   Biowin6 (MITI Non-Linear Model):   0.4813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4685
 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):  31.7 Pa (0.238 mm Hg)
  Log Koa (Koawin est  ): 3.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-008 
       Octanol/air (Koa) model:  2.22E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-006 
       Mackay model           :  7.56E-006 
       Octanol/air (Koa) model:  1.78E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7130 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.047 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.215500 E-17 cm3/molecule-sec
      Half-Life =     5.318 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.14
      Log Koc:  1.992 

 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 = 0.539 (BCF = 3.458)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.00011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.441  hours
    Half-Life from Model Lake :      155.4  hours   (6.476 days)

 Removal In Wastewater Treatment:
    Total removal:               7.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                5.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            3.97         1000       
   Water     38.8            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0982          3.24e+003    0          
     Persistence Time: 274 hr

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