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Search term: MF = 'C_{22}H_{13}NO_{2}'
ChemSpider 2D Image | (2E)-2-(2-Furoyl)-3-[4-(phenylethynyl)phenyl]acrylonitrile | C22H13NO2

(2E)-2-(2-Furoyl)-3-[4-(phenylethynyl)phenyl]acrylonitrile

  • Molecular FormulaC22H13NO2
  • Average mass323.344 Da
  • Monoisotopic mass323.094635 Da
  • ChemSpider ID4652999

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(2-Furoyl)-3-[4-(phenylethinyl)phenyl]acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-(2-Furoyl)-3-[4-(phenylethynyl)phenyl]acrylonitrile [ACD/IUPAC Name]
(2E)-2-(2-Furoyl)-3-[4-(phényléthynyl)phényl]acrylonitrile [French] [ACD/IUPAC Name]
2-(2-furylcarbonyl)-3-[4-(2-phenyleth-1-ynyl)phenyl]acrylonitrile
2-Furanpropanenitrile, β-oxo-α-[[4-(2-phenylethynyl)phenyl]methylene]-, (αE)- [ACD/Index Name]

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

ZINC04362657 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.7±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1854.68
ACD/KOC (pH 5.5): 7603.68
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1854.68
ACD/KOC (pH 7.4): 7603.68
Polar Surface Area: 54 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 256.9±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-010  (Modified Grain method)
    Subcooled liquid VP: 7.67E-008 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):  0.02788
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.483E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -9.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0355
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0444
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5563
 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):  1.02E-005 Pa (7.67E-008 mm Hg)
  Log Koa (Koawin est  ): 15.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  1.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7648 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.814 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.537000 E-17 cm3/molecule-sec
      Half-Life =     2.134 Days (at 7E11 mol/cm3)
      Half-Life =     51.218 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.484E+005
      Log Koc:  5.171 

 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 = 3.186 (BCF = 1534)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.887E+008  hours   (7.861E+006 days)
    Half-Life from Model Lake : 2.058E+009  hours   (8.576E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.000356        3.39         1000       
   Water     2.87            900          1000       
   Soil      46.6            1.8e+003     1000       
   Sediment  50.6            8.1e+003     0          
     Persistence Time: 3.52e+003 hr

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