ChemSpider 2D Image | MFCD02078106 | C21H18O7

MFCD02078106

  • Molecular FormulaC21H18O7
  • Average mass382.363 Da
  • Monoisotopic mass382.105255 Da
  • ChemSpider ID1009096

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

3,4-Diméthoxybenzoate de 8-acétyl-4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, 8-acetyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
MFCD02078106
(8-acetyl-4-methyl-2-oxochromen-7-yl) 3,4-dimethoxybenzoate
155178-83-9 [RN]
8-acetyl-4-methyl-2-oxochromen-7-yl 3,4-dimethoxybenzoate
AC1Q46M1
AGN-PC-0K1UYK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0031572.P001 [DBID]
CBMicro_031677 [DBID]
ZINC00959311 [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: 613.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 268.8±31.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 99.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.00
    ACD/KOC (pH 5.5): 966.97
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.00
    ACD/KOC (pH 7.4): 966.97
    Polar Surface Area: 88 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 298.0±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.74  (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):  8.558
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.981E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -11.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1845
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8860  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8192
   Biowin6 (MITI Non-Linear Model):   0.6376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2750
 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  ): 14.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3 
       Octanol/air (Koa) model:  48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0463 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.514 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  371.5
      Log Koc:  2.570 

 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 = 0.861 (BCF = 7.254)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.939E+009  hours   (2.891E+008 days)
    Half-Life from Model Lake : 7.569E+010  hours   (3.154E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.000241        1.44         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.372           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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