ChemSpider 2D Image | 3-(2-Methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl benzoate | C20H16O6

3-(2-Methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl benzoate

  • Molecular FormulaC20H16O6
  • Average mass352.337 Da
  • Monoisotopic mass352.094696 Da
  • ChemSpider ID1043483

More details:

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

2H-1-Benzopyran-3-acetic acid, 7-(benzoyloxy)-4-methyl-2-oxo-, methyl ester [ACD/Index Name]
3-(2-Methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl benzoate [ACD/IUPAC Name]
3-(2-Methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 3-(2-méthoxy-2-oxoéthyl)-4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
benzoic acid [2-keto-3-(2-keto-2-methoxy-ethyl)-4-methyl-chromen-7-yl] ester
Benzoic acid 3-methoxycarbonylmethyl-4-methyl-2-oxo-2H-chromen-7-yl ester

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

MLS000537974 [DBID]
SMR000144215 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 520.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 229.6±30.2 °C
Index of Refraction: 1.585
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 757.03
ACD/KOC (pH 5.5): 4003.77
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 757.03
ACD/KOC (pH 7.4): 4003.77
Polar Surface Area: 79 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 274.1±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  2.914
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.048E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -8.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2304
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8632  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0312  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8111
   Biowin6 (MITI Non-Linear Model):   0.7543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6732
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8704 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.994 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): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.436E+004
      Log Koc:  4.647 

 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 = 2.288 (BCF = 193.9)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+007  hours   (4.731E+005 days)
    Half-Life from Model Lake : 1.239E+008  hours   (5.161E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0101          0.295        1000       
   Water     18.6            360          1000       
   Soil      79.6            720          1000       
   Sediment  1.83            3.24e+003    0          
     Persistence Time: 644 hr

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