ChemSpider 2D Image | 3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate | C22H22O7

3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC22H22O7
  • Average mass398.406 Da
  • Monoisotopic mass398.136566 Da
  • ChemSpider ID2519839

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

3,4,5-Triméthoxybenzoate de 3,4,8-triméthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 3,4,8-trimethyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
(3,4,8-trimethyl-2-oxochromen-7-yl) 3,4,5-trimethoxybenzoate
3,4,5-Trimethoxy-benzoic acid 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl ester
3,4,8-trimethyl-2-oxochromen-7-yl 3,4,5-trimethoxybenzoate
670242-81-6 [RN]
AC1MN23T
AGN-PC-0KRIW9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04043507 [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: 526.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 229.0±30.2 °C
    Index of Refraction: 1.564
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2193.59
    ACD/KOC (pH 5.5): 8574.22
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2193.59
    ACD/KOC (pH 7.4): 8574.22
    Polar Surface Area: 80 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 324.8±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) =  4.40
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  523.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  223.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.07E-011  (Modified Grain method)
        Subcooled liquid VP: 6.81E-009 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):  0.5499
           log Kow used: 4.40 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.25112 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Methacrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.29E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.833E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.40  (KowWin est)
      Log Kaw used:  -9.420  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.820
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3566
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3499  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8937  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8764
       Biowin6 (MITI Non-Linear Model):   0.6833
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5625
     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):  9.08E-007 Pa (6.81E-009 mm Hg)
      Log Koa (Koawin est  ): 13.820
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.3 
           Octanol/air (Koa) model:  16.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.992 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 130.4476 E-12 cm3/molecule-sec
          Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.984 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): 0.994 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.162E+004
          Log Koc:  4.065 
    
     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 = 2.686 (BCF = 485.5)
           log Kow used: 4.40 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.258E+008  hours   (5.242E+006 days)
        Half-Life from Model Lake : 1.372E+009  hours   (5.718E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              50.68  percent
        Total biodegradation:        0.48  percent
        Total sludge adsorption:    50.20  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       0.00582         0.268        1000       
       Water     13.2            900          1000       
       Soil      79              1.8e+003     1000       
       Sediment  7.85            8.1e+003     0          
         Persistence Time: 1.44e+003 hr
    
    
    
    
                        

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