ChemSpider 2D Image | 2-methyloxolane-2-carbonitrile | C6H9NO

2-methyloxolane-2-carbonitrile

  • Molecular FormulaC6H9NO
  • Average mass111.142 Da
  • Monoisotopic mass111.068413 Da
  • ChemSpider ID80493

More details:

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

19679-75-5 [RN]
243-222-5 [EINECS]
2-Furancarbonitrile, tetrahydro-2-methyl- [ACD/Index Name]
2-methyloxolane-2-carbonitrile
2-Methyltetrahydro-2-furancarbonitril [German] [ACD/IUPAC Name]
2-Methyltetrahydro-2-furancarbonitrile [ACD/IUPAC Name]
2-Méthyltétrahydro-2-furanecarbonitrile [French] [ACD/IUPAC Name]
2-Methyltetrahydrofuran-2-carbonitrile
Tetrahydro-2-methyl-2-furancarbonitrile
[19679-75-5] [RN]

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

MFCD06797636 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 199.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 80.7±19.3 °C
Index of Refraction: 1.450
Molar Refractivity: 29.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.77
ACD/KOC (pH 5.5): 52.30
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.77
ACD/KOC (pH 7.4): 52.30
Polar Surface Area: 33 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 35.0±5.0 dyne/cm
Molar Volume: 109.6±5.0 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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.659  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7527
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0248e+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 :   3.07E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -1.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4703
   Biowin2 (Non-Linear Model)     :   0.7154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5818
   Biowin6 (MITI Non-Linear Model):   0.6392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1950
 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):  80 Pa (0.6 mm Hg)
  Log Koa (Koawin est  ): 2.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E-008 
       Octanol/air (Koa) model:  2.14E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-006 
       Mackay model           :  3E-006 
       Octanol/air (Koa) model:  1.71E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1077 E-12 cm3/molecule-sec
      Half-Life =     1.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.368
      Log Koc:  0.640 

 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 = 0.103 (BCF = 1.269)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.000307 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.086  hours
    Half-Life from Model Lake :      122.1  hours   (5.086 days)

 Removal In Wastewater Treatment:
    Total removal:              14.13  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.61  percent
    Total to Air:               12.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.06            25.4         1000       
   Water     54.9            900          1000       
   Soil      36              1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 223 hr

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