ChemSpider 2D Image | {4-Methyl-5,7-bis[(2-methyl-2-propen-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid | C20H22O6

{4-Methyl-5,7-bis[(2-methyl-2-propen-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID860478

More details:

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

{4-Methyl-5,7-bis[(2-methyl-2-propen-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid [ACD/IUPAC Name]
{4-Methyl-5,7-bis[(2-methyl-2-propen-1-yl)oxy]-2-oxo-2H-chromen-3-yl}essigsäure [German] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 4-methyl-5,7-bis[(2-methyl-2-propen-1-yl)oxy]-2-oxo- [ACD/Index Name]
Acide {4-méthyl-5,7-bis[(2-méthyl-2-propén-1-yl)oxy]-2-oxo-2H-chromén-3-yl}acétique [French] [ACD/IUPAC Name]
[4-Methyl-5,7-bis-(2-methyl-allyloxy)-2-oxo-2H-chromen-3-yl]-acetic acid
{4-methyl-5,7-bis[(2-methyl-2-propenyl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid
{4-methyl-5,7-bis[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid
2-(4-methyl-5,7-bis((2-methylallyl)oxy)-2-oxo-2H-chromen-3-yl)acetic acid
2-[4-Methyl-5,7-bis(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetic acid
2-[5,7-bis(2-methylprop-2-enyloxy)-4-methyl-2-oxochromen-3-yl]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42853507 [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: 565.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 199.8±23.6 °C
Index of Refraction: 1.546
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 15.49
ACD/KOC (pH 5.5): 79.51
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.78
Polar Surface Area: 82 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 302.1±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  1.068
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3598 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.740E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -10.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0876
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7957  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0994  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7519
   Biowin6 (MITI Non-Linear Model):   0.5266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9050
 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):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 14.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 354.3233 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.735 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    91.124992 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.110 Min
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  569.9
      Log Koc:  2.756 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.896E+008  hours   (2.457E+007 days)
    Half-Life from Model Lake : 6.432E+009  hours   (2.68E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.00227         0.213        1000       
   Water     14.4            360          1000       
   Soil      74.6            720          1000       
   Sediment  10.9            3.24e+003    0          
     Persistence Time: 806 hr

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