ChemSpider 2D Image | 5-Methyl-5-hexenenitrile | C7H11N

5-Methyl-5-hexenenitrile

  • Molecular FormulaC7H11N
  • Average mass109.169 Da
  • Monoisotopic mass109.089149 Da
  • ChemSpider ID2284464

More details:

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

256-629-8 [EINECS]
50592-60-4 [RN]
5-Hexenenitrile, 5-methyl- [ACD/Index Name]
5-Methyl-5-hexenenitrile [ACD/IUPAC Name]
5-Méthyl-5-hexènenitrile [French] [ACD/IUPAC Name]
5-Methyl-5-hexennitril [German] [ACD/IUPAC Name]
5-Methylhex-5-enenitrile
5-Hexenenitrile,5-methyl-
5-METHYL HEX-5-ENENITRILE
hex-5-enenitrile, 5-methyl-
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 175.3±19.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 66.5±6.6 °C
Index of Refraction: 1.427
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.42
ACD/KOC (pH 5.5): 258.03
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.42
ACD/KOC (pH 7.4): 258.03
Polar Surface Area: 24 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 132.4±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  741.5
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2079.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-004  atm-m3/mole
   Group Method:   4.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.995E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -2.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0026
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8755  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6200
   Biowin6 (MITI Non-Linear Model):   0.7257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6874
 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):  125 Pa (0.936 mm Hg)
  Log Koa (Koawin est  ): 4.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-008 
       Octanol/air (Koa) model:  9.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.68E-007 
       Mackay model           :  1.92E-006 
       Octanol/air (Koa) model:  7.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0410 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.420 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): 1.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.51
      Log Koc:  1.906 

 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 = 1.017 (BCF = 10.4)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.33  hours
    Half-Life from Model Lake :        233  hours   (9.707 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  percent
    Total to Air:                2.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.584           4            1000       
   Water     28.5            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.133           3.24e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


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