ChemSpider 2D Image | leuconitrile | C6H11NO

leuconitrile

  • Molecular FormulaC6H11NO
  • Average mass113.158 Da
  • Monoisotopic mass113.084061 Da
  • ChemSpider ID14501733

More details:

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

2-Hydroxy-4-methylpentanenitrile [ACD/IUPAC Name]
2-Hydroxy-4-méthylpentanenitrile [French] [ACD/IUPAC Name]
2-Hydroxy-4-methylpentannitril [German] [ACD/IUPAC Name]
leuconitrile
Pentanenitrile, 2-hydroxy-4-methyl- [ACD/Index Name]
2-hydroxy-4-methylpentanenitrile|pentanenitrile, 2-hydroxy-4-methyl-
54129-53-2 [RN]
MFCD12169316
PENTANENITRILE, 2-HYDROXY-4-METHYL-, (R)-

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 214.4±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±6.0 kJ/mol
    Flash Point: 83.5±19.8 °C
    Index of Refraction: 1.437
    Molar Refractivity: 31.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.51
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.38
    ACD/KOC (pH 5.5): 43.81
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.38
    ACD/KOC (pH 7.4): 43.81
    Polar Surface Area: 44 Å2
    Polarizability: 12.4±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 119.2±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0398  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.837e+004
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9778e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.544E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -3.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1594
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0267  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5572
   Biowin6 (MITI Non-Linear Model):   0.6826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5040
 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):  4.8 Pa (0.036 mm Hg)
  Log Koa (Koawin est  ): 3.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-007 
       Octanol/air (Koa) model:  4.26E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-005 
       Mackay model           :  5E-005 
       Octanol/air (Koa) model:  3.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8606 E-12 cm3/molecule-sec
      Half-Life =     1.825 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.138
      Log Koc:  0.330 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      28.28  hours   (1.178 days)
    Half-Life from Model Lake :      397.7  hours   (16.57 days)

 Removal In Wastewater Treatment:
    Total removal:               3.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.2             43.8         1000       
   Water     46.5            360          1000       
   Soil      48.2            720          1000       
   Sediment  0.0864          3.24e+003    0          
     Persistence Time: 316 hr

    Click to predict properties on the Chemicalize site


    Advertisement