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Search term: MF = 'C_{23}H_{24}O_{7}'
ChemSpider 2D Image | 8-Methyl-2-oxo-4-propyl-2H-chromen-7-yl 3,4,5-trimethoxybenzoate | C23H24O7

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

  • Molecular FormulaC23H24O7
  • Average mass412.432 Da
  • Monoisotopic mass412.152191 Da
  • ChemSpider ID1095656

More details:

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

3,4,5-Triméthoxybenzoate de 8-méthyl-2-oxo-4-propyl-2H-chromén-7-yle [French] [ACD/IUPAC Name]
8-Methyl-2-oxo-4-propyl-2H-chromen-7-yl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
8-Methyl-2-oxo-4-propyl-2H-chromen-7-yl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 8-methyl-2-oxo-4-propyl-2H-1-benzopyran-7-yl ester [ACD/Index Name]
(8-methyl-2-oxo-4-propylchromen-7-yl) 3,4,5-trimethoxybenzoate
3,4,5-Trimethoxy-benzoic acid 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl ester
670242-71-4 [RN]
8-methyl-2-oxo-4-propylchromen-7-yl 3,4,5-trimethoxybenzoate
MFCD03660912

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

ZINC01132294 [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: 540.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 233.9±30.2 °C
    Index of Refraction: 1.560
    Molar Refractivity: 110.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2937.78
    ACD/KOC (pH 5.5): 10568.26
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2937.78
    ACD/KOC (pH 7.4): 10568.26
    Polar Surface Area: 80 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 340.9±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-011  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  0.1913
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.815E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3500
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8734  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9393
   Biowin6 (MITI Non-Linear Model):   0.7742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6205
 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):  4.33E-007 Pa (3.25E-009 mm Hg)
  Log Koa (Koawin est  ): 14.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92 
       Octanol/air (Koa) model:  39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5555 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.454E+004
      Log Koc:  4.390 

 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 = 3.021 (BCF = 1050)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+008  hours   (4.764E+006 days)
    Half-Life from Model Lake : 1.247E+009  hours   (5.197E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0154          1.02         1000       
   Water     10.7            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  16.8            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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