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Search term: RCEIQGFYCRTGBS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Methyl 4-({[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate | C22H20O7

Methyl 4-({[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate

  • Molecular FormulaC22H20O7
  • Average mass396.390 Da
  • Monoisotopic mass396.120911 Da
  • ChemSpider ID1383692

More details:

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

2H-1-Benzopyran-3-acetic acid, 7-[[4-(methoxycarbonyl)phenyl]methoxy]-4-methyl-2-oxo-, methyl ester [ACD/Index Name]
4-({[3-(2-Méthoxy-2-oxoéthyl)-4-méthyl-2-oxo-2H-chromén-7-yl]oxy}méthyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-({[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate [ACD/IUPAC Name]
Methyl-4-({[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoat [German] [ACD/IUPAC Name]
4-(3-Methoxycarbonylmethyl-4-methyl-2-oxo-2H-chromen-7-yloxymethyl)-benzoic acid methyl ester
858754-65-1 [RN]
methyl 2-(7-{[4-(methoxycarbonyl)phenyl]methoxy}-4-methyl-2-oxochromen-3-yl)acetate
methyl 4-(((3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl)oxy)methyl)benzoate
METHYL 4-({[3-(2-METHOXY-2-OXOETHYL)-4-METHYL-2-OXOCHROMEN-7-YL]OXY}METHYL)BENZOATE

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

ZINC02092767 [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: 567.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 247.6±30.2 °C
    Index of Refraction: 1.573
    Molar Refractivity: 103.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1051.25
    ACD/KOC (pH 5.5): 5064.51
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1051.25
    ACD/KOC (pH 7.4): 5064.51
    Polar Surface Area: 88 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 313.2±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-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):  1.937
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.597E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2133
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6857  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0398  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8118
   Biowin6 (MITI Non-Linear Model):   0.7206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6416
 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  ): 14.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4 
       Octanol/air (Koa) model:  28.3 
   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 =  67.4654 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.902 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    :  5.823E+004
      Log Koc:  4.765 

 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 = 2.204 (BCF = 160.1)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.325E+008  hours   (3.886E+007 days)
    Half-Life from Model Lake : 1.017E+010  hours   (4.239E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.000634        0.287        1000       
   Water     11.6            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.59            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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