ChemSpider 2D Image | 2-(3-(tert-butyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetic acid | C19H20O5

2-(3-(tert-butyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetic acid

  • Molecular FormulaC19H20O5
  • Average mass328.359 Da
  • Monoisotopic mass328.131073 Da
  • ChemSpider ID793183

More details:

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

[5,9-Dimethyl-3-(2-methyl-2-propanyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid [ACD/IUPAC Name]
[5,9-Dimethyl-3-(2-methyl-2-propanyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]essigsäure [German] [ACD/IUPAC Name]
2-(3-(tert-butyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetic acid
664366-06-7 [RN]
7H-Furo[3,2-g][1]benzopyran-6-acetic acid, 3-(1,1-dimethylethyl)-5,9-dimethyl-7-oxo- [ACD/Index Name]
Acide [5,9-diméthyl-3-(2-méthyl-2-propanyl)-7-oxo-7H-furo[3,2-g]chromén-6-yl]acétique [French] [ACD/IUPAC Name]
(3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetic acid
(3-tert-Butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-acetic acid
(3-tert-Butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]-chromen-6-yl)acetic acid
2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_014762 [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: 514.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 265.0±30.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 88.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 12.61
    ACD/KOC (pH 5.5): 68.78
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.53
    Polar Surface Area: 77 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 265.1±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-010  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  1.455
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.879E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -8.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7088
   Biowin2 (Non-Linear Model)     :   0.8724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7665  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4367
   Biowin6 (MITI Non-Linear Model):   0.1279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0055
 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):  3.89E-006 Pa (2.92E-008 mm Hg)
  Log Koa (Koawin est  ): 13.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  12.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.2608 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 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): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2949
      Log Koc:  3.470 

 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: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.014E+007  hours   (1.256E+006 days)
    Half-Life from Model Lake : 3.288E+008  hours   (1.37E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.00481         0.268        1000       
   Water     10.8            900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  18.2            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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