ChemSpider 2D Image | Ethyl [(6-hexyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate | C25H28O5

Ethyl [(6-hexyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate

  • Molecular FormulaC25H28O5
  • Average mass408.487 Da
  • Monoisotopic mass408.193665 Da
  • ChemSpider ID1742748

More details:

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

[(6-Hexyl-2-oxo-4-phényl-2H-chromén-7-yl)oxy]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(6-hexyl-2-oxo-4-phenyl-2H-1-benzopyran-7-yl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl [(6-hexyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Ethyl-[(6-hexyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
(6-Hexyl-2-oxo-4-phenyl-2H-chromen-7-yloxy)-acetic acid ethyl ester
ethyl 2-((6-hexyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy)acetate
ethyl 2-(6-hexyl-2-oxo-4-phenylchromen-7-yloxy)acetate
ethyl 2-[(6-hexyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate

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

ZINC03214488 [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: 550.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 237.1±30.2 °C
Index of Refraction: 1.559
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 6.63
ACD/BCF (pH 5.5): 64475.80
ACD/KOC (pH 5.5): 96415.55
ACD/LogD (pH 7.4): 6.63
ACD/BCF (pH 7.4): 64475.80
ACD/KOC (pH 7.4): 96415.55
Polar Surface Area: 62 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 355.1±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-011  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  0.04565
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.802E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -7.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3245
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7642  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9988  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6849
   Biowin6 (MITI Non-Linear Model):   0.5765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3917
 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):  4.56E-007 Pa (3.42E-009 mm Hg)
  Log Koa (Koawin est  ): 12.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58 
       Octanol/air (Koa) model:  1.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7828 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.894 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.364E+005
      Log Koc:  5.135 

 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 = 3.604 (BCF = 4021)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.328E+005  hours   (2.637E+004 days)
    Half-Life from Model Lake : 6.903E+006  hours   (2.876E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.0498          0.847        1000       
   Water     11.3            360          1000       
   Soil      46.1            720          1000       
   Sediment  42.5            3.24e+003    0          
     Persistence Time: 777 hr

Click to predict properties on the Chemicalize site


Advertisement