ChemSpider 2D Image | 3-(2-Methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate | C22H20O7

3-(2-Methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate

  • Molecular FormulaC22H20O7
  • Average mass396.390 Da
  • Monoisotopic mass396.120911 Da
  • ChemSpider ID1043484

More details:

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

2H-1-Benzopyran-3-acetic acid, 7-[(3-methoxybenzoyl)oxy]-4,8-dimethyl-2-oxo-, methyl ester [ACD/Index Name]
3-(2-Methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate [ACD/IUPAC Name]
3-(2-Methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl-3-methoxybenzoat [German] [ACD/IUPAC Name]
3-Méthoxybenzoate de 3-(2-méthoxy-2-oxoéthyl)-4,8-diméthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
3-Methoxy-benzoic acid 3-methoxycarbonylmethyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl ester

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

ZINC01050186 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 592.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 258.7±30.2 °C
Index of Refraction: 1.571
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2329.35
ACD/KOC (pH 5.5): 8950.82
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2329.35
ACD/KOC (pH 7.4): 8950.82
Polar Surface Area: 88 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 314.3±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-010  (Modified Grain method)
    Subcooled liquid VP: 1.61E-008 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):  0.4554
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.508E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -9.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2679
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6108  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9713  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9007
   Biowin6 (MITI Non-Linear Model):   0.7789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3726
 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):  2.15E-006 Pa (1.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4 
       Octanol/air (Koa) model:  30.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7546 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.480 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): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.329E+004
      Log Koc:  4.727 

 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 = 2.771 (BCF = 590.5)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.844E+008  hours   (7.685E+006 days)
    Half-Life from Model Lake : 2.012E+009  hours   (8.384E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.00252         0.292        1000       
   Water     11.1            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  8.52            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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