ChemSpider 2D Image | 4-Methyl-2,3-pentadienenitrile | C6H7N

4-Methyl-2,3-pentadienenitrile

  • Molecular FormulaC6H7N
  • Average mass93.127 Da
  • Monoisotopic mass93.057846 Da
  • ChemSpider ID9587231

More details:






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

2,3-Pentadienenitrile, 4-methyl- [ACD/Index Name]
4-Methyl-2,3-pentadienenitrile [ACD/IUPAC Name]
4-Méthyl-2,3-pentadiènenitrile [French] [ACD/IUPAC Name]
4-Methyl-2,3-pentadiennitril [German] [ACD/IUPAC Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 164.7±7.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 52.7±10.7 °C
Index of Refraction: 1.438
Molar Refractivity: 29.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.16
ACD/KOC (pH 5.5): 220.18
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.16
ACD/KOC (pH 7.4): 220.18
Polar Surface Area: 24 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 14.6±3.0 dyne/cm
Molar Volume: 113.0±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3135
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19423 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 :   3.38E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.958E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -1.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0102
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9110  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5137
   Biowin6 (MITI Non-Linear Model):   0.5346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6034
 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):  215 Pa (1.61 mm Hg)
  Log Koa (Koawin est  ): 3.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-008 
       Octanol/air (Koa) model:  6.31E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-007 
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  5.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8720 E-12 cm3/molecule-sec
      Half-Life =     0.771 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.253 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.031688 E-17 cm3/molecule-sec
      Half-Life =    36.166 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.11E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.48
      Log Koc:  1.423 

 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 = 0.496 (BCF = 3.13)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.000338 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.656  hours
    Half-Life from Model Lake :      109.9  hours   (4.579 days)

 Removal In Wastewater Treatment:
    Total removal:              15.17  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.68  percent
    Total to Air:               13.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.08            18.1         1000       
   Water     44              360          1000       
   Soil      48.8            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 193 hr




                    

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