ChemSpider 2D Image | 4-[(E)-2-Phenylvinyl]pyrylium | C13H11O

4-[(E)-2-Phenylvinyl]pyrylium

  • Molecular FormulaC13H11O
  • Average mass183.225 Da
  • Monoisotopic mass183.080444 Da
  • ChemSpider ID8929803
  • Charge - Charge

    Double-bond stereo - Double-bond stereo


More details:






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

4-[(E)-2-Phenylvinyl]pyrylium [ACD/IUPAC Name]
4-[(E)-2-Phenylvinyl]pyrylium [German] [ACD/IUPAC Name]
4-[(E)-2-Phénylvinyl]pyrylium [French] [ACD/IUPAC Name]
Pyrylium, 4-[(E)-2-phenylethenyl]- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 13 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00975  (Modified Grain method)
    Subcooled liquid VP: 0.0105 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):  27.04
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.693E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7884
   Biowin2 (Non-Linear Model)     :   0.9008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8163  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2515
   Biowin6 (MITI Non-Linear Model):   0.1043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2489
 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):  1.4 Pa (0.0105 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.9882 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    65.279999 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.279 Min
   Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.083E+004
      Log Koc:  4.319 

 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 = 185.8)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       10.5  hours
    Half-Life from Model Lake :        228  hours   (9.501 days)

 Removal In Wastewater Treatment:
    Total removal:              26.96  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    23.41  percent
    Total to Air:                3.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0411          0.322        1000       
   Water     20.9            360          1000       
   Soil      77.1            720          1000       
   Sediment  1.97            3.24e+003    0          
     Persistence Time: 445 hr




                    

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