ChemSpider 2D Image | oxolane-3-carbonitrile | C5H7NO

oxolane-3-carbonitrile

  • Molecular FormulaC5H7NO
  • Average mass97.115 Da
  • Monoisotopic mass97.052765 Da
  • ChemSpider ID8394877

More details:

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

14631-44-8 [RN]
3-Furancarbonitrile, tetrahydro- [ACD/Index Name]
oxolane-3-carbonitrile
Tetrahydro-3-furancarbonitril [German] [ACD/IUPAC Name]
Tetrahydro-3-furancarbonitrile [ACD/IUPAC Name]
Tétrahydro-3-furanecarbonitrile [French] [ACD/IUPAC Name]
tetrahydrofuran-3-carbonitrile
(3S)-oxolane-3-carbonitrile
(R)-tetrahydrofuran-3-carbonitrile
(S)-tetrahydrofuran-3-carbonitrile
More...

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

CCRIS 4693 [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: 207.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 84.3±19.3 °C
Index of Refraction: 1.445
Molar Refractivity: 24.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.01
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.01
Polar Surface Area: 33 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 93.1±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.114e+004
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.258e+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 :   3.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -5.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6610
   Biowin2 (Non-Linear Model)     :   0.9450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8935  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5680
   Biowin6 (MITI Non-Linear Model):   0.6056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2582
 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):  129 Pa (0.964 mm Hg)
  Log Koa (Koawin est  ): 5.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-008 
       Octanol/air (Koa) model:  1.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.43E-007 
       Mackay model           :  1.87E-006 
       Octanol/air (Koa) model:  1.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5589 E-12 cm3/molecule-sec
      Half-Life =     0.852 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.36E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.895
      Log Koc:  0.462 

 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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.649E+004  hours   (686.9 days)
    Half-Life from Model Lake : 1.799E+005  hours   (7497 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.613           20.4         1000       
   Water     40.9            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0753          3.24e+003    0          
     Persistence Time: 493 hr

Click to predict properties on the Chemicalize site


Advertisement