ChemSpider 2D Image | Methyl 4-({2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate | C22H20O6

Methyl 4-({2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

  • Molecular FormulaC22H20O6
  • Average mass380.391 Da
  • Monoisotopic mass380.125977 Da
  • ChemSpider ID1388060

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

4-({2-Méthyl-7-[(2-méthyl-2-propén-1-yl)oxy]-4-oxo-4H-chromén-3-yl}oxy)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4-oxo-4H-1-benzopyran-3-yl]oxy]-, methyl ester [ACD/Index Name]
Methyl 4-({2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate [ACD/IUPAC Name]
methyl 4-({2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
Methyl-4-({2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoat [German] [ACD/IUPAC Name]
4-[2-Methyl-7-(2-methyl-allyloxy)-4-oxo-4H-chromen-3-yloxy]-benzoic acid methyl ester
858763-06-1 [RN]
methyl 4-((2-methyl-7-((2-methylallyl)oxy)-4-oxo-4H-chromen-3-yl)oxy)benzoate
METHYL 4-({2-METHYL-7-[(2-METHYLPROP-2-EN-1-YL)OXY]-4-OXOCHROMEN-3-YL}OXY)BENZOATE
methyl 4-[2-methyl-7-(2-methylprop-2-enoxy)-4-oxochromen-3-yl]oxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02101552 [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: 516.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 225.4±30.2 °C
    Index of Refraction: 1.579
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2161.81
    ACD/KOC (pH 5.5): 8485.15
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2161.81
    ACD/KOC (pH 7.4): 8485.15
    Polar Surface Area: 71 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 308.9±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-010  (Modified Grain method)
    Subcooled liquid VP: 6.08E-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):  0.2654
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12473 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.381E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -8.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1432
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3019  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7482
   Biowin6 (MITI Non-Linear Model):   0.5442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1223
 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):  8.11E-006 Pa (6.08E-008 mm Hg)
  Log Koa (Koawin est  ): 12.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.37 
       Octanol/air (Koa) model:  1.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.0870 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.010 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    29.637501 E-17 cm3/molecule-sec
      Half-Life =     0.039 Days (at 7E11 mol/cm3)
      Half-Life =     55.681 Min
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7892
      Log Koc:  3.897 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.196E-002  L/mol-sec
  Kb Half-Life at pH 8:     191.198  days   
  Kb Half-Life at pH 7:       5.235  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.232 (BCF = 170.5)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.738E+006  hours   (1.974E+005 days)
    Half-Life from Model Lake : 5.169E+007  hours   (2.154E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.0104          0.448        1000       
   Water     11.2            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  20.6            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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