ChemSpider 2D Image | {4,7-Dimethyl-5-[(2-methyl-2-propen-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid | C17H18O5

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

  • Molecular FormulaC17H18O5
  • Average mass302.322 Da
  • Monoisotopic mass302.115417 Da
  • ChemSpider ID2236179

More details:

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

{4,7-Dimethyl-5-[(2-methyl-2-propen-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid [ACD/IUPAC Name]
{4,7-Dimethyl-5-[(2-methyl-2-propen-1-yl)oxy]-2-oxo-2H-chromen-3-yl}essigsäure [German] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 4,7-dimethyl-5-[(2-methyl-2-propen-1-yl)oxy]-2-oxo- [ACD/Index Name]
Acide {4,7-diméthyl-5-[(2-méthyl-2-propén-1-yl)oxy]-2-oxo-2H-chromén-3-yl}acétique [French] [ACD/IUPAC Name]
[4,7-Dimethyl-5-(2-methyl-allyloxy)-2-oxo-2H-chromen-3-yl]-acetic acid
{4,7-dimethyl-5-[(2-methyl-2-propenyl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid
{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid
2-(4,7-dimethyl-5-((2-methylallyl)oxy)-2-oxo-2H-chromen-3-yl)acetic acid
2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetic acid
2-[4,7-dimethyl-5-(2-methylprop-2-enyloxy)-2-oxochromen-3-yl]acetic acid
More...

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

AP-906/42853528 [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: 524.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 193.5±23.6 °C
    Index of Refraction: 1.556
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 8.49
    ACD/KOC (pH 5.5): 52.17
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.15
    Polar Surface Area: 73 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 250.0±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):  467.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  14.27
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.463 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 :   1.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.224E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -9.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0371
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9029  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7028
   Biowin6 (MITI Non-Linear Model):   0.5507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5559
 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):  2.36E-005 Pa (1.77E-007 mm Hg)
  Log Koa (Koawin est  ): 13.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  2.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.821 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.6586 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.924995 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.351 Min
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.6
      Log Koc:  2.392 

 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: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.988E+007  hours   (2.495E+006 days)
    Half-Life from Model Lake : 6.533E+008  hours   (2.722E+007 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       0.00201         0.259        1000       
   Water     16.4            360          1000       
   Soil      82              720          1000       
   Sediment  1.61            3.24e+003    0          
     Persistence Time: 754 hr

    Click to predict properties on the Chemicalize site


    Advertisement