ChemSpider 2D Image | (2E)-1-Naphthyl(7-nitro-3-oxo-2-benzofuran-1(3H)-ylidene)acetonitrile | C20H10N2O4

(2E)-1-Naphthyl(7-nitro-3-oxo-2-benzofuran-1(3H)-ylidene)acetonitrile

  • Molecular FormulaC20H10N2O4
  • Average mass342.304 Da
  • Monoisotopic mass342.064056 Da
  • ChemSpider ID4831106

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-Naphthyl(7-nitro-3-oxo-2-benzofuran-1(3H)-yliden)acetonitril [German] [ACD/IUPAC Name]
(2E)-1-Naphthyl(7-nitro-3-oxo-2-benzofuran-1(3H)-ylidene)acetonitrile [ACD/IUPAC Name]
(2E)-1-Naphtyl(7-nitro-3-oxo-2-benzofuran-1(3H)-ylidène)acétonitrile [French] [ACD/IUPAC Name]
1-Naphthaleneacetonitrile, α-(7-nitro-3-oxo-1(3H)-isobenzofuranylidene)-, (αE)- [ACD/Index Name]
2-naphthyl-2-(7-nitro-3-oxoisobenzofuranylidene)ethanenitrile

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

Density: 1.5±0.1 g/cm3
Boiling Point: 569.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.2±30.1 °C
Index of Refraction: 1.738
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 911.42
ACD/KOC (pH 5.5): 4572.64
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 911.42
ACD/KOC (pH 7.4): 4572.64
Polar Surface Area: 96 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 74.0±3.0 dyne/cm
Molar Volume: 233.1±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-012  (Modified Grain method)
    Subcooled liquid VP: 6.8E-010 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):  5.885
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.334E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -10.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7607
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3309  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0037
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1604
 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):  9.07E-008 Pa (6.8E-010 mm Hg)
  Log Koa (Koawin est  ): 12.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.1 
       Octanol/air (Koa) model:  2.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1162 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.367 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.648E+004
      Log Koc:  4.667 

 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 = 1.476 (BCF = 29.94)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.018E+008  hours   (2.507E+007 days)
    Half-Life from Model Lake : 6.565E+009  hours   (2.735E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.0253          5.15         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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