ChemSpider 2D Image | 3-(2,3,5,9-Tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoic acid | C18H18O5

3-(2,3,5,9-Tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoic acid

  • Molecular FormulaC18H18O5
  • Average mass314.332 Da
  • Monoisotopic mass314.115417 Da
  • ChemSpider ID792564

More details:

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

3-(2,3,5,9-Tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoic acid [ACD/IUPAC Name]
3-(2,3,5,9-Tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propansäure [German] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-6-propanoic acid, 2,3,5,9-tetramethyl-7-oxo- [ACD/Index Name]
Acide 3-(2,3,5,9-tétraméthyl-7-oxo-7H-furo[3,2-g]chromén-6-yl)propanoïque [French] [ACD/IUPAC Name]
3-(2,3,5,9-Tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-propionic acid
3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid
3-{2,3,5,9-tetramethyl-7-oxo-7h-furo[3,2-g]chromen-6-yl}propanoic acid
777857-45-1 [RN]
AC1LIL7T
AGN-PC-0JXW9X
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 541.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 281.5±30.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 22.44
    ACD/KOC (pH 5.5): 150.65
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.42
    Polar Surface Area: 77 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 247.5±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.10  (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):  3.33
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.714E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -9.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0088
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7848  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8032  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5337
   Biowin6 (MITI Non-Linear Model):   0.2596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0436
 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):  3.89E-006 Pa (2.92E-008 mm Hg)
  Log Koa (Koawin est  ): 13.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  9.42 
   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 = 216.3090 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 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    :  2041
      Log Koc:  3.310 

 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: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.697E+007  hours   (1.957E+006 days)
    Half-Life from Model Lake : 5.124E+008  hours   (2.135E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00937         0.246        1000       
   Water     17.6            360          1000       
   Soil      75.1            720          1000       
   Sediment  7.34            3.24e+003    0          
     Persistence Time: 658 hr

    Click to predict properties on the Chemicalize site


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