ChemSpider 2D Image | 6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 3-methoxybenzoate | C21H18O5

6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 3-methoxybenzoate

  • Molecular FormulaC21H18O5
  • Average mass350.365 Da
  • Monoisotopic mass350.115417 Da
  • ChemSpider ID1668563

More details:






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

3-Méthoxybenzoate de 6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 3-methoxybenzoate [ACD/IUPAC Name]
6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl-3-methoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3-methoxy-, 7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl ester [ACD/Index Name]
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methoxybenzoate
328022-55-5 [RN]
6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl 3-methoxybenzoate
6-oxo-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-3-yl 3-methoxybenzoate
MFCD02294033

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

EU-0009367 [DBID]
ZINC02878920 [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: 559.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 247.0±30.2 °C
    Index of Refraction: 1.631
    Molar Refractivity: 93.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 2983.46
    ACD/KOC (pH 5.5): 10685.63
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 2983.46
    ACD/KOC (pH 7.4): 10685.63
    Polar Surface Area: 62 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 57.3±5.0 dyne/cm
    Molar Volume: 263.6±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) =  5.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  494.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  204.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.79E-010  (Modified Grain method)
        Subcooled liquid VP: 3.77E-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):  0.1871
           log Kow used: 5.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.6973 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.87E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.180E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.29  (KowWin est)
      Log Kaw used:  -7.117  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.407
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0610
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6472  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8773  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6893
       Biowin6 (MITI Non-Linear Model):   0.6064
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1302
     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):  5.03E-006 Pa (3.77E-008 mm Hg)
      Log Koa (Koawin est  ): 12.407
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.597 
           Octanol/air (Koa) model:  0.627 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.956 
           Mackay model           :  0.979 
           Octanol/air (Koa) model:  0.98 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  55.4672 E-12 cm3/molecule-sec
          Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.314 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
          Half-Life =     0.013 Days (at 7E11 mol/cm3)
          Half-Life =     18.599 Min
       Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.23E+004
          Log Koc:  4.090 
    
     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 = 3.373 (BCF = 2362)
           log Kow used: 5.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.861E+005  hours   (2.442E+004 days)
        Half-Life from Model Lake : 6.393E+006  hours   (2.664E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              84.99  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    84.26  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       0.00808         0.291        1000       
       Water     9.01            900          1000       
       Soil      53              1.8e+003     1000       
       Sediment  38              8.1e+003     0          
         Persistence Time: 1.68e+003 hr
    
    
    
    
                        

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