ChemSpider 2D Image | MFCD00710179 | C21H22O6

MFCD00710179

  • Molecular FormulaC21H22O6
  • Average mass370.396 Da
  • Monoisotopic mass370.141632 Da
  • ChemSpider ID852808

More details:

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

2-Furancarboxylic acid, 5-(7-methoxy-2-methyl-4-oxo-6-propyl-4H-1-benzopyran-3-yl)-, ethyl ester [ACD/Index Name]
5-(7-Méthoxy-2-méthyl-4-oxo-6-propyl-4H-chromén-3-yl)-2-furoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(7-methoxy-2-methyl-4-oxo-6-propyl-4H-chromen-3-yl)-2-furoate [ACD/IUPAC Name]
Ethyl-5-(7-methoxy-2-methyl-4-oxo-6-propyl-4H-chromen-3-yl)-2-furoat [German] [ACD/IUPAC Name]
MFCD00710179
299951-53-4 [RN]
5-(7-MEO-2-ME-4-OXO-6-PR-4H-CHROMEN-3-YL)-FURAN-2-CARBOXYLIC ACID ETHYL ESTER
AC1LK2RF
AC1Q2V01
AGN-PC-0JYYE5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0000785 [DBID]
ZINC00630432 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 528.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.6±30.1 °C
    Index of Refraction: 1.553
    Molar Refractivity: 98.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1327.04
    ACD/KOC (pH 5.5): 5983.54
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1327.04
    ACD/KOC (pH 7.4): 5983.54
    Polar Surface Area: 75 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 307.8±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-007 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):  0.1998
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14758 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.732E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -8.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0707
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3073  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5398
   Biowin6 (MITI Non-Linear Model):   0.2789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2023
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  13.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.5922 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4894
      Log Koc:  3.690 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.895E-002  L/mol-sec
  Kb Half-Life at pH 8:      81.074  days   
  Kb Half-Life at pH 7:       2.220  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.398 (BCF = 250)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.027E+007  hours   (8.444E+005 days)
    Half-Life from Model Lake : 2.211E+008  hours   (9.212E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.0021          0.291        1000       
   Water     8.3             900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  24              8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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