ChemSpider 2D Image | 7,8-Diethoxy-3,4-dimethyl-2H-chromen-2-one | C15H18O4

7,8-Diethoxy-3,4-dimethyl-2H-chromen-2-one

  • Molecular FormulaC15H18O4
  • Average mass262.301 Da
  • Monoisotopic mass262.120514 Da
  • ChemSpider ID2236190

More details:

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

2H-1-Benzopyran-2-one, 7,8-diethoxy-3,4-dimethyl- [ACD/Index Name]
7,8-Diethoxy-3,4-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7,8-Diethoxy-3,4-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
7,8-Diéthoxy-3,4-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
692747-35-6 [RN]
7,8-diethoxy-3,4-dimethylchromen-2-one
7,8-Diethoxy-3,4-dimethyl-chromen-2-one
AC1MGN20
AGN-PC-0KN3OS
CHEMBL1337692
More...

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

AP-906/42854094 [DBID]
MLS000537976 [DBID]
SMR000144217 [DBID]
ZINC04387907 [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: 405.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 179.9±28.8 °C
    Index of Refraction: 1.526
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 370.61
    ACD/KOC (pH 5.5): 2401.22
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 370.61
    ACD/KOC (pH 7.4): 2401.22
    Polar Surface Area: 45 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 234.1±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-006  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  34.9
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -5.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.597
      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)    :   0.7829
   Biowin6 (MITI Non-Linear Model):   0.7724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9068
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 8.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  9.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.0077 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1548 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.856 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
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  732.3
      Log Koc:  2.865 

 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 = 1.791 (BCF = 61.75)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9033  hours   (376.4 days)
    Half-Life from Model Lake : 9.867E+004  hours   (4111 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0131          0.286        1000       
   Water     18.7            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.721           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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