ChemSpider 2D Image | (E)-Pulvinone | C17H12O3

(E)-Pulvinone

  • Molecular FormulaC17H12O3
  • Average mass264.275 Da
  • Monoisotopic mass264.078644 Da
  • ChemSpider ID4513411
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-Pulvinone
(2E)-2-Benzyliden-5-hydroxy-4-phenyl-3(2H)-furanon [German] [ACD/IUPAC Name]
(2E)-2-Benzylidene-5-hydroxy-4-phenyl-3(2H)-furanone [ACD/IUPAC Name]
(2E)-2-Benzylidène-5-hydroxy-4-phényl-3(2H)-furanone [French] [ACD/IUPAC Name]
3(2H)-Furanone, 5-hydroxy-4-phenyl-2-(phenylmethylene)-, (2E)- [ACD/Index Name]
Pulvinone [Wiki]
2(5H)-Furanone, 4-hydroxy-3-phenyl-5-(phenylmethylene)- [ACD/Index Name]
2(5H)-Furanone, 5-benzylidene-4-hydroxy-3-phenyl- (8CI)
2,4-Pentadienoic acid, 3,4-dihydroxy-2,5-diphenyl-, γ-lactone (7CI)
4941-88-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 241254 [DBID]
NSC240699 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 510.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 195.4±23.6 °C
Index of Refraction: 1.716
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 6.71
ACD/KOC (pH 5.5): 68.86
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.19
Polar Surface Area: 47 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 194.5±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  30.76
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.969E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -9.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6961
   Biowin2 (Non-Linear Model)     :   0.5224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7880  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2946
   Biowin6 (MITI Non-Linear Model):   0.1049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2718
 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):  2.03E-006 Pa (1.52E-008 mm Hg)
  Log Koa (Koawin est  ): 12.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48 
       Octanol/air (Koa) model:  0.841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.7213 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.765 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.05
      Log Koc:  1.779 

 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 = 1.830 (BCF = 67.63)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.847E+007  hours   (2.853E+006 days)
    Half-Life from Model Lake :  7.47E+008  hours   (3.112E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0154          2.29         1000       
   Water     17              360          1000       
   Soil      82.5            720          1000       
   Sediment  0.494           3.24e+003    0          
     Persistence Time: 747 hr




                    

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