ChemSpider 2D Image | 3-[(4-Methoxybenzyl)oxy]-4-methyl-8,9,10,11-tetrahydrocyclohepta[c]chromen-6(7H)-one | C23H24O4

3-[(4-Methoxybenzyl)oxy]-4-methyl-8,9,10,11-tetrahydrocyclohepta[c]chromen-6(7H)-one

  • Molecular FormulaC23H24O4
  • Average mass364.434 Da
  • Monoisotopic mass364.167450 Da
  • ChemSpider ID1117115

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3-[(4-Methoxybenzyl)oxy]-4-methyl-8,9,10,11-tetrahydrocyclohepta[c]chromen-6(7H)-on [German] [ACD/IUPAC Name]
3-[(4-Methoxybenzyl)oxy]-4-methyl-8,9,10,11-tetrahydrocyclohepta[c]chromen-6(7H)-one [ACD/IUPAC Name]
3-[(4-Méthoxybenzyl)oxy]-4-méthyl-8,9,10,11-tétrahydrocyclohepta[c]chromén-6(7H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclohepta[d]pyran-6(7H)-one, 8,9,10,11-tetrahydro-3-[(4-methoxyphenyl)methoxy]-4-methyl- [ACD/Index Name]
3-(4-Methoxy-benzyloxy)-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
3-[(4-methoxyphenyl)methoxy]-4-methyl-7,8,9,10,11-pentahydrocyclohepta[1,2-c]chromen-6-one
3-[(4-methoxyphenyl)methoxy]-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
500203-69-0 [RN]
AC1LPJO6
AGN-PC-0K3SZS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01165730 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 553.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 241.9±30.2 °C
    Index of Refraction: 1.607
    Molar Refractivity: 103.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 5.73
    ACD/BCF (pH 5.5): 13413.89
    ACD/KOC (pH 5.5): 31339.48
    ACD/LogD (pH 7.4): 5.73
    ACD/BCF (pH 7.4): 13413.89
    ACD/KOC (pH 7.4): 31339.48
    Polar Surface Area: 45 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 51.1±5.0 dyne/cm
    Molar Volume: 298.6±5.0 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) =  6.04
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  504.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  211.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.19E-010  (Modified Grain method)
        Subcooled liquid VP: 2.09E-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):  0.03497
           log Kow used: 6.04 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0092192 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.49E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.003E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.04  (KowWin est)
      Log Kaw used:  -6.649  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.689
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0667
       Biowin2 (Non-Linear Model)     :   0.9991
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3429  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6366  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4962
       Biowin6 (MITI Non-Linear Model):   0.3104
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2674
     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):  2.79E-006 Pa (2.09E-008 mm Hg)
      Log Koa (Koawin est  ): 12.689
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.08 
           Octanol/air (Koa) model:  1.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.975 
           Mackay model           :  0.989 
           Octanol/air (Koa) model:  0.99 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 174.9585 E-12 cm3/molecule-sec
          Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.734 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
          Half-Life =     0.001 Days (at 7E11 mol/cm3)
          Half-Life =      1.550 Min
       Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.133E+004
          Log Koc:  4.853 
    
     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 = 3.953 (BCF = 8978)
           log Kow used: 6.04 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.036E+005  hours   (8483 days)
        Half-Life from Model Lake : 2.221E+006  hours   (9.255E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.32  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.55  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       0.000491        0.0254       1000       
       Water     3.94            900          1000       
       Soil      34.9            1.8e+003     1000       
       Sediment  61.2            8.1e+003     0          
         Persistence Time: 2.48e+003 hr
    
    
    
    
                        

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