ChemSpider 2D Image | 2-Methylpentanenitrile | C6H11N

2-Methylpentanenitrile

  • Molecular FormulaC6H11N
  • Average mass97.158 Da
  • Monoisotopic mass97.089149 Da
  • ChemSpider ID206090

More details:






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

2,4-Dimethylvaleronitrile
2-Methylpentanenitrile [ACD/IUPAC Name]
2-Méthylpentanenitrile [French] [ACD/IUPAC Name]
2-Methylpentannitril [German] [ACD/IUPAC Name]
6339-13-5 [RN]
Pentanenitrile, 2-methyl- [ACD/Index Name]
75885-58-4 [RN]
876295-65-7 [RN]
MFCD09030401 [MDL number]
Pentanenitrile, methyl-

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

NSC38217 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 150.2±8.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 46.0±4.3 °C
Index of Refraction: 1.405
Molar Refractivity: 29.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.42
ACD/KOC (pH 5.5): 131.77
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.42
ACD/KOC (pH 7.4): 131.77
Polar Surface Area: 24 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 121.3±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2092
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6280 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.255E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -2.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0083
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9021  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5437
   Biowin6 (MITI Non-Linear Model):   0.6798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 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):  449 Pa (3.37 mm Hg)
  Log Koa (Koawin est  ): 4.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-009 
       Octanol/air (Koa) model:  3.56E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.41E-007 
       Mackay model           :  5.34E-007 
       Octanol/air (Koa) model:  2.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3498 E-12 cm3/molecule-sec
      Half-Life =     3.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.88E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.73
      Log Koc:  1.660 

 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 = 0.644 (BCF = 4.405)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.087  hours
    Half-Life from Model Lake :        160  hours   (6.665 days)

 Removal In Wastewater Treatment:
    Total removal:               6.65  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                4.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.01            76.6         1000       
   Water     33.7            360          1000       
   Soil      58.2            720          1000       
   Sediment  0.0943          3.24e+003    0          
     Persistence Time: 326 hr




                    

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