ChemSpider 2D Image | Tetrahydro-2-furanylacetonitrile | C6H9NO

Tetrahydro-2-furanylacetonitrile

  • Molecular FormulaC6H9NO
  • Average mass111.142 Da
  • Monoisotopic mass111.068413 Da
  • ChemSpider ID4144066

More details:

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

2-(Tetrahydrofuran-2-yl)acetonitrile
2-Furanacetonitrile, tetrahydro- [ACD/Index Name]
33414-62-9 [RN]
Tetrahydro-2-furanylacetonitril [German] [ACD/IUPAC Name]
Tetrahydro-2-furanylacetonitrile [ACD/IUPAC Name]
Tétrahydro-2-furanylacétonitrile [French] [ACD/IUPAC Name]
tetrahydrofuran-2-ylacetonitrile
(S)-1-ethyl-3-(4-(4-(3-methylmorpholino)-7-(oxetan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl)urea
(Tetrahydrofuran-2-yl)acetonitrile
(Tetrahydro-furan-2-yl)acetonitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 227.4±13.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.4±3.0 kJ/mol
    Flash Point: 93.7±13.7 °C
    Index of Refraction: 1.442
    Molar Refractivity: 29.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.44
    ACD/LogD (pH 5.5): 0.36
    ACD/BCF (pH 5.5): 1.10
    ACD/KOC (pH 5.5): 37.23
    ACD/LogD (pH 7.4): 0.36
    ACD/BCF (pH 7.4): 1.10
    ACD/KOC (pH 7.4): 37.23
    Polar Surface Area: 33 Å2
    Polarizability: 11.6±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 110.7±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.389  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.795e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0797e+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 :   4.64E-008  atm-m3/mole
   Group Method:   2.18E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.035E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -5.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6543
   Biowin2 (Non-Linear Model)     :   0.9337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8625  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5757
   Biowin6 (MITI Non-Linear Model):   0.6115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2842
 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):  47.5 Pa (0.356 mm Hg)
  Log Koa (Koawin est  ): 6.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E-008 
       Octanol/air (Koa) model:  3.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.28E-006 
       Mackay model           :  5.06E-006 
       Octanol/air (Koa) model:  2.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2989 E-12 cm3/molecule-sec
      Half-Life =     1.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.34
      Log Koc:  0.728 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.33E+004  hours   (554.3 days)
    Half-Life from Model Lake : 1.452E+005  hours   (6051 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.793           27.6         1000       
   Water     40.2            360          1000       
   Soil      59              720          1000       
   Sediment  0.0751          3.24e+003    0          
     Persistence Time: 495 hr

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