InChI=1/C19H16O3/c1-2-21-17-10-8-14(9-11-17)12-16-13-18(22-19(16)20)15-6-4-3-5-7-15/h3-13H,2H2,1H3/b16-12-

Inherent Properties, Identifiers and References

ChemSpider ID:	686714
Empirical Formula:	C₁₉H₁₆O₃
Molecular Weight:	292.3285
Nominal Mass:	292 Da
Average Mass:	292.3285 Da
Monoisotopic Mass:	292.109944 Da

Systematic Name:

(3Z)-3-(4-ethoxybenzylidene)-5-phenylfuran-2(3H)-one

SMILES:

O=C2O\C(=C/C2=C/c1ccc(OCC)cc1)c3ccccc3 Copy

InChI:

InChI=1/C19H16O3/c1-2-21-17-10-8-14(9-11-17)12-16-13-18(22-19(16)20)15-6-4-3-5-7-15/h3-13H,2H2,1H3/b16-12- Copy

InChIKey:

LGEDSRZPVDSXBI-VBKFSLOCBV

Std. InChI:

InChI=1S/C19H16O3/c1-2-21-17-10-8-14(9-11-17)12-16-13-18(22-19(16)20)15-6-4-3-5-7-15/h3-13H,2H2,1H3/b16-12- Copy

Std. InChIKey:

LGEDSRZPVDSXBI-VBKFSLOCSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	4.63	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.637	Molar Refractivity:	86.18 cm³
Molar Volume:	240 cm³	Polarizability:	34.16 10^-24cm³
Surface Tension:	50.6 dyne/cm	Density:	1.217 g/cm³
Flash Point:	227.9 °C	Enthalpy of Vaporization:	79.82 kJ/mol
Boiling Point:	524.3 °C at 760 mmHg	Vapour Pressure:	4.36E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-008  (Modified Grain method)
    Subcooled liquid VP: 7.59E-007 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):  6.94
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.513E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -5.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0426
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5176
   Biowin6 (MITI Non-Linear Model):   0.3641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3446
 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):  0.000101 Pa (7.59E-007 mm Hg)
  Log Koa (Koawin est  ): 9.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  0.000899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.517 
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  0.0671 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.2237 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.61 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.465E+004
      Log Koc:  4.392 

 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 = 2.269 (BCF = 185.6)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+004  hours   (861.9 days)
    Half-Life from Model Lake : 2.258E+005  hours   (9408 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.00928         0.213        1000       
   Water     17.3            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  2.94            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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