ChemSpider 2D Image | 7,8-Diethoxy-4-ethyl-2H-chromen-2-one | C15H18O4

7,8-Diethoxy-4-ethyl-2H-chromen-2-one

  • Molecular FormulaC15H18O4
  • Average mass262.301 Da
  • Monoisotopic mass262.120514 Da
  • ChemSpider ID5556380

More details:

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

2H-1-Benzopyran-2-one, 7,8-diethoxy-4-ethyl- [ACD/Index Name]
7,8-Diethoxy-4-ethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7,8-Diethoxy-4-ethyl-2H-chromen-2-one [ACD/IUPAC Name]
7,8-Diéthoxy-4-éthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
692747-34-5 [RN]
7,8-diethoxy-4-ethylchromen-2-one
7,8-Diethoxy-4-ethyl-chromen-2-one

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

AP-906/42854066 [DBID]
MLS000699480 [DBID]
SMR000230074 [DBID]
ZINC04387906 [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: 410.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 182.0±28.8 °C
Index of Refraction: 1.526
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.32
ACD/KOC (pH 5.5): 1428.07
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.32
ACD/KOC (pH 7.4): 1428.07
Polar Surface Area: 45 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 233.7±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-006  (Modified Grain method)
    Subcooled liquid VP: 1.38E-005 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):  38.98
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.651E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -5.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0607
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8525  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8381
   Biowin6 (MITI Non-Linear Model):   0.8403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9388
 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):  0.00184 Pa (1.38E-005 mm Hg)
  Log Koa (Koawin est  ): 8.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.000102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0556 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.00808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8991 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.074 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.4
      Log Koc:  2.923 

 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 = 1.747 (BCF = 55.89)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+004  hours   (443 days)
    Half-Life from Model Lake : 1.161E+005  hours   (4838 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0569          1.36         1000       
   Water     18.4            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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