InChI=1/C21H20O3/c1-4-23-18-8-6-16(7-9-18)12-17-13-20(24-21(17)22)19-10-5-14(2)11-15(19)3/h5-13H,4H2,1-3H3/b17-12-

Inherent Properties, Identifiers and References

ChemSpider ID:	695406
Empirical Formula:	C₂₁H₂₀O₃
Molecular Weight:	320.3817
Nominal Mass:	320 Da
Average Mass:	320.3817 Da
Monoisotopic Mass:	320.141245 Da

Systematic Name:

(3Z)-5-(2,4-dimethylphenyl)-3-(4-ethoxybenzylidene)furan-2(3H)-one

SMILES:

O=C2O\C(=C/C2=C/c1ccc(OCC)cc1)c3ccc(cc3C)C Copy

InChI:

InChI=1/C21H20O3/c1-4-23-18-8-6-16(7-9-18)12-17-13-20(24-21(17)22)19-10-5-14(2)11-15(19)3/h5-13H,4H2,1-3H3/b17-12- Copy

InChIKey:

CZTMVNCFMMMUIU-ATVHPVEEBG

Std. InChI:

InChI=1S/C21H20O3/c1-4-23-18-8-6-16(7-9-18)12-17-13-20(24-21(17)22)19-10-5-14(2)11-15(19)3/h5-13H,4H2,1-3H3/b17-12- Copy

Std. InChIKey:

CZTMVNCFMMMUIU-ATVHPVEESA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	5.55	# of Rule of 5 Violations:	1
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:	1.62	Molar Refractivity:	95.83 cm³
Molar Volume:	272.5 cm³	Polarizability:	37.99 10^-24cm³
Surface Tension:	47.8 dyne/cm	Density:	1.175 g/cm³
Flash Point:	236.8 °C	Enthalpy of Vaporization:	82.15 kJ/mol
Boiling Point:	543.2 °C at 760 mmHg	Vapour Pressure:	7.36E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-009  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  0.5522
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.016E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -5.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0104
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5006
   Biowin6 (MITI Non-Linear Model):   0.2702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4262
 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):  2.68E-005 Pa (2.01E-007 mm Hg)
  Log Koa (Koawin est  ): 10.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.00908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.802 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.1559 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 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): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.601E+004
      Log Koc:  4.820 

 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 = 3.111 (BCF = 1292)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.776E+004  hours   (740.2 days)
    Half-Life from Model Lake : 1.939E+005  hours   (8081 days)

 Removal In Wastewater Treatment:
    Total removal:              76.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.00722         0.211        1000       
   Water     12.1            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  24.9            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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