ChemSpider 2D Image | Ethyl 5-(7-hydroxy-2-methyl-4-oxo-6-propyl-4H-chromen-3-yl)-2-furoate | C20H20O6

Ethyl 5-(7-hydroxy-2-methyl-4-oxo-6-propyl-4H-chromen-3-yl)-2-furoate

  • Molecular FormulaC20H20O6
  • Average mass356.369 Da
  • Monoisotopic mass356.125977 Da
  • ChemSpider ID4614881

More details:






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

2-Furancarboxylic acid, 5-(7-hydroxy-2-methyl-4-oxo-6-propyl-4H-1-benzopyran-3-yl)-, ethyl ester [ACD/Index Name]
5-(7-Hydroxy-2-méthyl-4-oxo-6-propyl-4H-chromén-3-yl)-2-furoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(7-hydroxy-2-methyl-4-oxo-6-propyl-4H-chromen-3-yl)-2-furoate [ACD/IUPAC Name]
Ethyl-5-(7-hydroxy-2-methyl-4-oxo-6-propyl-4H-chromen-3-yl)-2-furoat [German] [ACD/IUPAC Name]
299951-48-7 [RN]
AC1NVAMR
AGN-PC-0LR7C6
AKOS001612460
c20h20o6
CCG-105258
More...

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

EU-0036543 [DBID]
ZINC02124024 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 547.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 284.6±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1235.41
ACD/KOC (pH 5.5): 5652.66
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 484.63
ACD/KOC (pH 7.4): 2217.44
Polar Surface Area: 86 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 282.2±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-010  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  2.787
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.574E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -11.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0613
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4501
   Biowin6 (MITI Non-Linear Model):   0.1980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1845
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 15.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  2.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.9026 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.114E+004
      Log Koc:  4.047 

 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 = 1.966 (BCF = 92.43)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+010  hours   (4.709E+008 days)
    Half-Life from Model Lake : 1.233E+011  hours   (5.137E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       6.71e-005       0.292        1000       
   Water     9.9             900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  8.32            8.1e+003     0          
     Persistence Time: 2e+003 hr




                    

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