ChemSpider 2D Image | 3,4-Dimethyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate | C21H20O7

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

  • Molecular FormulaC21H20O7
  • Average mass384.379 Da
  • Monoisotopic mass384.120911 Da
  • ChemSpider ID1079608

More details:

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

3,4,5-Triméthoxybenzoate de 3,4-diméthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
3,4-Dimethyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
3,4-Dimethyl-2-oxo-2H-chromen-7-yl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 3,4-dimethyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
(3,4-dimethyl-2-oxochromen-7-yl) 3,4,5-trimethoxybenzoate
3,4,5-Trimethoxy-benzoic acid 3,4-dimethyl-2-oxo-2H-chromen-7-yl ester
3,4-dimethyl-2-oxochromen-7-yl 3,4,5-trimethoxybenzoate
670242-82-7 [RN]
AC1LPGLV
AGN-PC-0K33J2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01108352 [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: 516.9±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 225.8±27.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 100.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 676.67
    ACD/KOC (pH 5.5): 3694.76
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 676.67
    ACD/KOC (pH 7.4): 3694.76
    Polar Surface Area: 80 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 308.5±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  1.969
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81222 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Methacrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.980E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -9.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3086
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4558  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9824  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8849
   Biowin6 (MITI Non-Linear Model):   0.7285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8388
 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):  1.79E-006 Pa (1.34E-008 mm Hg)
  Log Koa (Koawin est  ): 13.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68 
       Octanol/air (Koa) model:  5.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.6796 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.990 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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6885
      Log Koc:  3.838 

 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 = 2.265 (BCF = 184)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.365E+008  hours   (5.687E+006 days)
    Half-Life from Model Lake : 1.489E+009  hours   (6.204E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.00391         0.268        1000       
   Water     13.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  2.19            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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