(2E,2'E)-3,3'-(2,5-Furandiyl)bis(1-phenyl-2-propen-1-one)

Molecular FormulaC₂₂H₁₆O₃
Average mass328.361 Da
Monoisotopic mass328.109955 Da
ChemSpider ID4741979

- Double-bond stereo

More details:

Names and Synonyms
Database ID(s)

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

(2E,2'E)-3,3'-(2,5-Furandiyl)bis(1-phenyl-2-propen-1-on) [German] [ACD/IUPAC Name]

(2E,2'E)-3,3'-(2,5-Furandiyl)bis(1-phenyl-2-propen-1-one) [ACD/IUPAC Name]

(2E,2'E)-3,3'-(2,5-Furanediyl)bis(1-phényl-2-propén-1-one) [French] [ACD/IUPAC Name]

2-Propen-1-one, 3,3'-(2,5-furandiyl)bis[1-phenyl-, (2E,2'E)- [ACD/Index Name]

(2E)-3-{5-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]furan-2-yl}-1-phenylprop-2-en-1-one

(E)-3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]-1-phenylprop-2-en-1-one

123612-96-4 [RN]

3-[5-(3-oxo-3-phenyl-1-propenyl)-2-furyl]-1-phenyl-2-propen-1-one

HSGSSYGYTKOUJK-WXUKJITCSA-N

MFCD00488906 [MDL number]

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

AE-848/32006050 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.2±0.1 g/cm³
Boiling Point:	511.4±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	78.2±3.0 kJ/mol
Flash Point:	253.3±22.8 °C
Index of Refraction:	1.656
Molar Refractivity:	100.3±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	1

ACD/LogP:	5.89
ACD/LogD (pH 5.5):	4.51
ACD/BCF (pH 5.5):	1564.55
ACD/KOC (pH 5.5):	6731.97
ACD/LogD (pH 7.4):	4.51
ACD/BCF (pH 7.4):	1564.55
ACD/KOC (pH 7.4):	6731.97
Polar Surface Area:	47 Å²
Polarizability:	39.7±0.5 10^-24cm³
Surface Tension:	50.7±3.0 dyne/cm
Molar Volume:	273.0±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-009  (Modified Grain method)
    Subcooled liquid VP: 3.34E-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):  0.8225
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.570E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -9.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8611
   Biowin2 (Non-Linear Model)     :   0.7385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0941
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9506
 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):  4.45E-005 Pa (3.34E-007 mm Hg)
  Log Koa (Koawin est  ): 14.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  29.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.709 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8326 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  84.1526 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.628 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.525 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.224E+004
      Log Koc:  4.626 

 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 = 2.073 (BCF = 118.2)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+008  hours   (4.447E+006 days)
    Half-Life from Model Lake : 1.164E+009  hours   (4.852E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.000276        2.61         1000       
   Water     9.44            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

Click to predict properties on the Chemicalize site

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(2E,2'E)-3,3'-(2,5-Furandiyl)bis(1-phenyl-2-propen-1-one)

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