ChemSpider 2D Image | 2-[(E)-2-(4-Methoxyphenyl)vinyl]-4H-benzo[h]chromen-4-one | C22H16O3

2-[(E)-2-(4-Methoxyphenyl)vinyl]-4H-benzo[h]chromen-4-one

  • Molecular FormulaC22H16O3
  • Average mass328.361 Da
  • Monoisotopic mass328.109955 Da
  • ChemSpider ID660391

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-2-(4-Methoxyphenyl)vinyl]-4H-benzo[h]chromen-4-on [German] [ACD/IUPAC Name]
2-[(E)-2-(4-Methoxyphenyl)vinyl]-4H-benzo[h]chromen-4-one [ACD/IUPAC Name]
2-[(E)-2-(4-Méthoxyphényl)vinyl]-4H-benzo[h]chromén-4-one [French] [ACD/IUPAC Name]
4H-Naphtho[1,2-b]pyran-4-one, 2-[(E)-2-(4-methoxyphenyl)ethenyl]- [ACD/Index Name]
2-[(E)-2-(4-METHOXYPHENYL)ETHENYL]-4H-BENZO[H]CHROMEN-4-ONE
2-[(E)-2-(4-METHOXYPHENYL)ETHENYL]BENZO[H]CHROMEN-4-ONE
2-[2-(4-Methoxyphenyl)vinyl]-4H-benzo[h]chromen-4-one [ACD/IUPAC Name]

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

ZINC00209269 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 267.7±16.5 °C
Index of Refraction: 1.742
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1860.67
ACD/KOC (pH 5.5): 7621.25
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1860.67
ACD/KOC (pH 7.4): 7621.25
Polar Surface Area: 36 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 251.3±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.18E-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):  0.1575
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.182E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -7.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8619
   Biowin2 (Non-Linear Model)     :   0.9160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3446
   Biowin6 (MITI Non-Linear Model):   0.1026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4542
 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):  1.09E-005 Pa (8.18E-008 mm Hg)
  Log Koa (Koawin est  ): 13.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  7.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.9014 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Min
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.967E+004
      Log Koc:  4.599 

 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 = 2.720 (BCF = 524.6)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.034E+006  hours   (1.681E+005 days)
    Half-Life from Model Lake : 4.401E+007  hours   (1.834E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.00697         0.441        1000       
   Water     6.39            900          1000       
   Soil      50.4            1.8e+003     1000       
   Sediment  43.2            8.1e+003     0          
     Persistence Time: 2.16e+003 hr

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