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Search term: MF = 'C_{22}H_{13}NO_{2}'
ChemSpider 2D Image | (3Z)-3-(5H-Indeno[1,2-b]pyridin-5-ylidene)-5-phenyl-2(3H)-furanone | C22H13NO2

(3Z)-3-(5H-Indeno[1,2-b]pyridin-5-ylidene)-5-phenyl-2(3H)-furanone

  • Molecular FormulaC22H13NO2
  • Average mass323.344 Da
  • Monoisotopic mass323.094635 Da
  • ChemSpider ID1716675

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-(5H-Indeno[1,2-b]pyridin-5-yliden)-5-phenyl-2(3H)-furanon [German] [ACD/IUPAC Name]
(3Z)-3-(5H-Indeno[1,2-b]pyridin-5-ylidene)-5-phenyl-2(3H)-furanone [ACD/IUPAC Name]
(3Z)-3-(5H-Indéno[1,2-b]pyridin-5-ylidène)-5-phényl-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, 3-(5H-indeno[1,2-b]pyridin-5-ylidene)-5-phenyl-, (3Z)- [ACD/Index Name]
(3Z)-3-(5H-indeno[1,2-b]pyridin-5-ylidene)-5-phenylfuran-2(3H)-one
(3Z)-3-INDENO[1,2-B]PYRIDIN-5-YLIDENE-5-PHENYLFURAN-2-ONE
3-Indeno[1,2-b]pyridin-5-ylidene-5-phenyl-3H-furan-2-one
3-indeno[3,2-b]pyridin-5-ylidene-5-phenylfuran-2-one

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

A2249/0094712 [DBID]
ZINC00085143 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 609.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.7±31.5 °C
Index of Refraction: 1.725
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1597.74
ACD/KOC (pH 5.5): 6804.44
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1621.89
ACD/KOC (pH 7.4): 6907.27
Polar Surface Area: 39 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 236.2±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  1.704
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.946E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -9.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7413
   Biowin2 (Non-Linear Model)     :   0.9345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1652
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6485
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 12.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  0.547 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3721 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.218 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1399.679932 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.179 Min
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.391E+005
      Log Koc:  5.869 

 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 = 1.654 (BCF = 45.03)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.356E+007  hours   (3.482E+006 days)
    Half-Life from Model Lake : 9.115E+008  hours   (3.798E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.000831        0.0195       1000       
   Water     18.7            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.488           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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