ChemSpider 2D Image | (2E)-1,2,6,7-Tetrahydro-8H-indeno[5,4-b]furan-8-ylideneacetonitrile | C13H11NO

(2E)-1,2,6,7-Tetrahydro-8H-indeno[5,4-b]furan-8-ylideneacetonitrile

  • Molecular FormulaC13H11NO
  • Average mass197.232 Da
  • Monoisotopic mass197.084061 Da
  • ChemSpider ID10005028

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1,2,6,7-Tetrahydro-8H-indeno[5,4-b]furan-8-ylidenacetonitril [German] [ACD/IUPAC Name]
(2E)-1,2,6,7-Tetrahydro-8H-indeno[5,4-b]furan-8-ylideneacetonitrile [ACD/IUPAC Name]
(2E)-1,2,6,7-Tétrahydro-8H-indéno[5,4-b]furan-8-ylidèneacétonitrile [French] [ACD/IUPAC Name]
(E)-2-(6,7-Dihydro-1H-indeno[5,4-b]furan-8(2H)-ylidene)acetonitrile
196597-79-2 [RN]
Acetonitrile, 2-(1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-ylidene)-, (2E)- [ACD/Index Name]
(1,2,6,7,-Tetrahydro-8H-indeno[5,4-b]furan-8-ylidene)acetonitrile
(1,2,6,7-TETRAHYDRO-3-OXA-AS-INDACEN-8-YLIDENE)-ACETONITRILE
(2E)-(1,2,6,7-Tetrahydro-8H-indeno[5,4-b]furan-8-ylidene)acetonitrile
(2E)-2-(1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-ylidene)acetonitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 392.1±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 165.0±15.9 °C
    Index of Refraction: 1.711
    Molar Refractivity: 58.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.86
    ACD/KOC (pH 5.5): 959.37
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.86
    ACD/KOC (pH 7.4): 959.37
    Polar Surface Area: 33 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 71.1±3.0 dyne/cm
    Molar Volume: 149.3±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000214 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  34.74
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.179 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.488E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -5.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2019
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3429
   Biowin6 (MITI Non-Linear Model):   0.2462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2661
 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):  0.0285 Pa (0.000214 mm Hg)
  Log Koa (Koawin est  ): 8.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  9.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00378 
       Mackay model           :  0.00834 
       Octanol/air (Koa) model:  0.00772 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9599 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.470 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.682500 E-17 cm3/molecule-sec
      Half-Life =     1.679 Days (at 7E11 mol/cm3)
      Half-Life =     40.299 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1555
      Log Koc:  3.192 

 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 = 1.869 (BCF = 73.97)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6092  hours   (253.8 days)
    Half-Life from Model Lake : 6.658E+004  hours   (2774 days)

 Removal In Wastewater Treatment:
    Total removal:               9.88  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.71  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.159           4.4          1000       
   Water     17.4            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.867           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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