ChemSpider 2D Image | (2E)-2-(4-Ethoxy-3-methoxybenzylidene)-6-methoxybenzo[de]chromen-3(2H)-one | C23H20O5

(2E)-2-(4-Ethoxy-3-methoxybenzylidene)-6-methoxybenzo[de]chromen-3(2H)-one

  • Molecular FormulaC23H20O5
  • Average mass376.402 Da
  • Monoisotopic mass376.131073 Da
  • ChemSpider ID1014638

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Ethoxy-3-methoxybenzyliden)-6-methoxybenzo[de]chromen-3(2H)-on [German] [ACD/IUPAC Name]
(2E)-2-(4-Ethoxy-3-methoxybenzylidene)-6-methoxybenzo[de]chromen-3(2H)-one [ACD/IUPAC Name]
(2E)-2-(4-Éthoxy-3-méthoxybenzylidène)-6-méthoxybenzo[de]chromén-3(2H)-one [French] [ACD/IUPAC Name]
Naphtho[1,8-bc]pyran-3(2H)-one, 2-[(4-ethoxy-3-methoxyphenyl)methylene]-6-methoxy-, (2E)- [ACD/Index Name]
(E)-2-(4-ethoxy-3-methoxybenzylidene)-6-methoxybenzo[de]chromen-3(2H)-one
371236-86-1 [RN]

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

ZINC00971373 [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: 583.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 255.3±30.2 °C
    Index of Refraction: 1.654
    Molar Refractivity: 108.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3338.03
    ACD/KOC (pH 5.5): 11580.01
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3338.03
    ACD/KOC (pH 7.4): 11580.01
    Polar Surface Area: 54 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 296.5±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.02167
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029961 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 :   6.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.468E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -9.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1028
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1124  (months      )
   Biowin4 (Primary Survey Model) :   3.5909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6136
   Biowin6 (MITI Non-Linear Model):   0.3232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1066
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  69.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.4659 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.241E+005
      Log Koc:  5.350 

 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 = 2.234 (BCF = 171.3)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.656E+008  hours   (6.899E+006 days)
    Half-Life from Model Lake : 1.806E+009  hours   (7.527E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.00246         0.912        1000       
   Water     6.9             1.44e+003    1000       
   Soil      76.2            2.88e+003    1000       
   Sediment  16.9            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement