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Search term: pivalonitrile (Found by approved synonym)

ChemSpider 2D Image | Pivalonitrile | C5H9N


  • Molecular FormulaC5H9N
  • Average mass83.132 Da
  • Monoisotopic mass83.073502 Da
  • ChemSpider ID11909

More details:

Featured data source

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

Pivalonitril [German] [ACD/IUPAC Name]
Pivalonitrile [ACD/IUPAC Name]
Pivalonitrile [French] [ACD/IUPAC Name]
Propanenitrile, 2,2-dimethyl- [ACD/Index Name]

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

AI3-33242 [DBID]
NSC 890 [DBID]
ZINC01587676 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 105.5±8.0 °C at 760 mmHg
Vapour Pressure: 29.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.4±0.0 kJ/mol
Flash Point: 4.4±0.0 °C
Index of Refraction: 1.396
Molar Refractivity: 25.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.45
ACD/KOC (pH 5.5): 173.76
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.45
ACD/KOC (pH 7.4): 173.76
Polar Surface Area: 24 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 104.5±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) =  1.22
    Log Kow (Exper. database match) =  1.08
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  28.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  15 deg C
    BP  (exp database):  106.1 deg C
    VP  (exp database):  3.45E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8380
       log Kow used: 1.08 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.759E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (exp database)
  Log Kaw used:  -2.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8310
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6053
   Biowin6 (MITI Non-Linear Model):   0.6936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.6E+003 Pa (34.5 mm Hg)
  Log Koa (Koawin est  ): 3.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-010 
       Octanol/air (Koa) model:  1.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-008 
       Mackay model           :  5.22E-008 
       Octanol/air (Koa) model:  8.07E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5018 E-12 cm3/molecule-sec
      Half-Life =    21.314 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.79E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.31
      Log Koc:  1.263 

 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 = 0.132 (BCF = 1.354)
       log Kow used: 1.08 (expkow database)

 Volatilization from Water:
    Henry LC:  7.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.396  hours
    Half-Life from Model Lake :        168  hours   (7.002 days)

 Removal In Wastewater Treatment:
    Total removal:               5.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                3.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.6            511          1000       
   Water     45.5            900          1000       
   Soil      42.8            1.8e+003     1000       
   Sediment  0.0978          8.1e+003     0          
     Persistence Time: 437 hr


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