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Search term: 79002-39-4 (Found by approved synonym)
ChemSpider 2D Image | 1-Benzofuran-5-carbonitrile | C9H5NO

1-Benzofuran-5-carbonitrile

  • Molecular FormulaC9H5NO
  • Average mass143.142 Da
  • Monoisotopic mass143.037109 Da
  • ChemSpider ID2074066

More details:

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

1-Benzofuran-5-carbonitril [German] [ACD/IUPAC Name]
1-Benzofuran-5-carbonitrile [ACD/IUPAC Name]
1-Benzofurane-5-carbonitrile [French] [ACD/IUPAC Name]
5-Benzofurancarbonitrile [ACD/Index Name]
79002-39-4 [RN]
MFCD05664402 [MDL number]
[79002-39-4] [RN]
1,3-Benzoxazole-5-carbonitrile [ACD/IUPAC Name]
121282-70-0 [RN]
1256824-48-2 [RN]
More...

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

CCRIS 4693 [DBID]
ZINC02548356 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 260.8±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.9±3.0 kJ/mol
    Flash Point: 111.6±19.8 °C
    Index of Refraction: 1.628
    Molar Refractivity: 41.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.38
    ACD/KOC (pH 5.5): 499.92
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.38
    ACD/KOC (pH 7.4): 499.92
    Polar Surface Area: 37 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 52.1±5.0 dyne/cm
    Molar Volume: 116.6±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00373  (Modified Grain method)
    Subcooled liquid VP: 0.00872 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):  730.3
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.620E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -3.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9864
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3990
   Biowin6 (MITI Non-Linear Model):   0.3160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  1.16 Pa (0.00872 mm Hg)
  Log Koa (Koawin est  ): 5.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-006 
       Octanol/air (Koa) model:  1.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.32E-005 
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  1.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5861 E-12 cm3/molecule-sec
      Half-Life =     1.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  590.9
      Log Koc:  2.772 

 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 = 0.906 (BCF = 8.054)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      139.4  hours   (5.808 days)
    Half-Life from Model Lake :       1621  hours   (67.54 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.84            39           1000       
   Water     30.1            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 432 hr

    Click to predict properties on the Chemicalize site


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