ChemSpider 2D Image | Ethyl 3-(7-ethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate | C18H22O5

Ethyl 3-(7-ethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate

  • Molecular FormulaC18H22O5
  • Average mass318.364 Da
  • Monoisotopic mass318.146729 Da
  • ChemSpider ID793234

More details:

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

2H-1-Benzopyran-3-propanoic acid, 7-ethoxy-4,8-dimethyl-2-oxo-, ethyl ester [ACD/Index Name]
3-(7-Éthoxy-4,8-diméthyl-2-oxo-2H-chromén-3-yl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(7-ethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate [ACD/IUPAC Name]
Ethyl-3-(7-ethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoat [German] [ACD/IUPAC Name]
3-(7-Ethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-propionic acid ethyl ester
701282-31-7 [RN]
AC1LIMUZ
AGN-PC-0JXWKC
AKOS016389840
CHEMBL1456129
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000537793 [DBID]
SMR000144031 [DBID]
ZINC00489162 [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: 461.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 202.9±28.8 °C
    Index of Refraction: 1.523
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1013.58
    ACD/KOC (pH 5.5): 4933.92
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1013.58
    ACD/KOC (pH 7.4): 4933.92
    Polar Surface Area: 62 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 280.4±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-008  (Modified Grain method)
    Subcooled liquid VP: 9.31E-007 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):  2.25
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.902E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -6.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1309
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8549  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9045
   Biowin6 (MITI Non-Linear Model):   0.8668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6604
 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):  0.000124 Pa (9.31E-007 mm Hg)
  Log Koa (Koawin est  ): 10.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.0172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.466 
       Mackay model           :  0.659 
       Octanol/air (Koa) model:  0.579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6720 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.742 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): 0.563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1606
      Log Koc:  3.206 

 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 = 2.572 (BCF = 373.3)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.682E+005  hours   (7009 days)
    Half-Life from Model Lake : 1.835E+006  hours   (7.647E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0106          0.285        1000       
   Water     15.7            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  6.62            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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