ChemSpider 2D Image | Methyl (7-butoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate | C17H20O5

Methyl (7-butoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID1383151

More details:

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

(7-Butoxy-4-méthyl-2-oxo-2H-chromén-3-yl)acétate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 7-butoxy-4-methyl-2-oxo-, methyl ester [ACD/Index Name]
Methyl (7-butoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate [ACD/IUPAC Name]
Methyl-(7-butoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetat [German] [ACD/IUPAC Name]
(7-Butoxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetic acid methyl ester
706766-10-1 [RN]
AC1LXAWU
AGN-PC-0K8TVI
AKOS016379070
MCULE-8157014382
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02091778 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 447.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 197.5±28.8 °C
    Index of Refraction: 1.524
    Molar Refractivity: 80.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 538.66
    ACD/KOC (pH 5.5): 3138.19
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 538.66
    ACD/KOC (pH 7.4): 3138.19
    Polar Surface Area: 62 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 264.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-008  (Modified Grain method)
    Subcooled liquid VP: 1.8E-006 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):  7.981
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.094E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -6.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1914
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0472  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2128  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9130
   Biowin6 (MITI Non-Linear Model):   0.8901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6190
 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):  0.00024 Pa (1.8E-006 mm Hg)
  Log Koa (Koawin est  ): 10.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.00536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.311 
       Mackay model           :  0.5 
       Octanol/air (Koa) model:  0.3 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3386 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.774 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): 0.406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  951.8
      Log Koc:  2.979 

 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 = 2.151 (BCF = 141.5)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.817E+005  hours   (7573 days)
    Half-Life from Model Lake : 1.983E+006  hours   (8.262E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0244          0.285        1000       
   Water     23              360          1000       
   Soil      75.4            720          1000       
   Sediment  1.54            3.24e+003    0          
     Persistence Time: 501 hr

    Click to predict properties on the Chemicalize site


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