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Search term: GRIXIWINDPCWQJ-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | MFCD00710377 | C17H18O6

MFCD00710377

  • Molecular FormulaC17H18O6
  • Average mass318.321 Da
  • Monoisotopic mass318.110352 Da
  • ChemSpider ID669773

More details:

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

2-Furancarboxylic acid, 5-[2-(5-ethyl-2,4-dihydroxyphenyl)-2-oxoethyl]-, ethyl ester [ACD/Index Name]
5-[2-(5-Éthyl-2,4-dihydroxyphényl)-2-oxoéthyl]-2-furoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[2-(5-ethyl-2,4-dihydroxyphenyl)-2-oxoethyl]-2-furoate [ACD/IUPAC Name]
Ethyl-5-[2-(5-ethyl-2,4-dihydroxyphenyl)-2-oxoethyl]-2-furoat [German] [ACD/IUPAC Name]
MFCD00710377
104150-62-1 [RN]
5-(2-(5-ET-2,4-DIHYDROXY-PH)-2-OXO-ETHYL)-FURAN-2-CARBOXYLIC ACID ETHYL ESTER
AC1LG6HM
AC1Q3412
AGN-PC-0JW3VZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00241889 [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: 513.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 264.4±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 513.48
    ACD/KOC (pH 5.5): 3020.68
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 244.54
    ACD/KOC (pH 7.4): 1438.54
    Polar Surface Area: 97 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 248.5±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  25.98
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4043.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.982E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -11.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1180
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5765  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3268
   Biowin6 (MITI Non-Linear Model):   0.1534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0190
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 14.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7435 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7803
      Log Koc:  3.892 

 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 = 1.297 (BCF = 19.83)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.738E+009  hours   (3.224E+008 days)
    Half-Life from Model Lake : 8.441E+010  hours   (3.517E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       6.94e-005       1.26         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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