ChemSpider 2D Image | 3-(3,5,9-Trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoic acid | C17H16O5

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

  • Molecular FormulaC17H16O5
  • Average mass300.306 Da
  • Monoisotopic mass300.099762 Da
  • ChemSpider ID792660

More details:






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

3-(3,5,9-Trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoic acid [ACD/IUPAC Name]
3-(3,5,9-Trimethyl-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, 3,5,9-trimethyl-7-oxo- [ACD/Index Name]
Acide 3-(3,5,9-triméthyl-7-oxo-7H-furo[3,2-g]chromén-6-yl)propanoïque [French] [ACD/IUPAC Name]
3-(3,5,9-Trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-propionic acid
3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid
3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoic acid
3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoic acid
777857-42-8 [RN]
AC1LILGZ
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 526.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 272.4±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 13.26
ACD/KOC (pH 5.5): 103.35
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.66
Polar Surface Area: 77 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 231.2±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-010  (Modified Grain method)
    Subcooled liquid VP: 5.73E-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):  11.81
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.279E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -9.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9608
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8906  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8919  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5422
   Biowin6 (MITI Non-Linear Model):   0.3036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2327
 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):  7.64E-006 Pa (5.73E-008 mm Hg)
  Log Koa (Koawin est  ): 13.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  2.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.1146 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.923 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): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1234
      Log Koc:  3.091 

 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: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.073E+007  hours   (2.114E+006 days)
    Half-Life from Model Lake : 5.534E+008  hours   (2.306E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00588         0.265        1000       
   Water     17.5            360          1000       
   Soil      80.3            720          1000       
   Sediment  2.18            3.24e+003    0          
     Persistence Time: 693 hr




                    

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