ChemSpider 2D Image | Ethyl (6-hexyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate | C20H26O5

Ethyl (6-hexyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

  • Molecular FormulaC20H26O5
  • Average mass346.417 Da
  • Monoisotopic mass346.178009 Da
  • ChemSpider ID4612416

More details:

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

(6-Hexyl-7-hydroxy-4-méthyl-2-oxo-2H-chromén-3-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 6-hexyl-7-hydroxy-4-methyl-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl (6-hexyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate [ACD/IUPAC Name]
Ethyl-(6-hexyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetat [German] [ACD/IUPAC Name]
321945-03-3 [RN]
ethyl 2-(6-hexyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
ETHYL 2-(6-HEXYL-7-HYDROXY-4-METHYL-2-OXOCHROMEN-3-YL)ACETATE

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

AE-848/32604025 [DBID]
ZINC02024602 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 507.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 175.7±23.6 °C
    Index of Refraction: 1.535
    Molar Refractivity: 94.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.34
    ACD/LogD (pH 5.5): 5.72
    ACD/BCF (pH 5.5): 13175.88
    ACD/KOC (pH 5.5): 30933.39
    ACD/LogD (pH 7.4): 5.70
    ACD/BCF (pH 7.4): 12398.01
    ACD/KOC (pH 7.4): 29107.15
    Polar Surface Area: 73 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 304.4±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 9.29E-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):  0.9672
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.655E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -8.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2099
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9939  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0461  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6917
   Biowin6 (MITI Non-Linear Model):   0.6585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5474
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.24E-006 Pa (9.29E-009 mm Hg)
  Log Koa (Koawin est  ): 14.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42 
       Octanol/air (Koa) model:  34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8008 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.479 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.354E+004
      Log Koc:  4.372 

 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 = 3.275 (BCF = 1882)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.273E+007  hours   (1.781E+006 days)
    Half-Life from Model Lake : 4.662E+008  hours   (1.942E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0149          0.281        1000       
   Water     15              360          1000       
   Soil      60.9            720          1000       
   Sediment  24.1            3.24e+003    0          
     Persistence Time: 690 hr

    Click to predict properties on the Chemicalize site


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