ChemSpider 2D Image | 2-[(8-Methoxy-6-oxo-6H-benzo[c]chromen-3-yl)oxy]propanoic acid | C17H14O6

2-[(8-Methoxy-6-oxo-6H-benzo[c]chromen-3-yl)oxy]propanoic acid

  • Molecular FormulaC17H14O6
  • Average mass314.289 Da
  • Monoisotopic mass314.079041 Da
  • ChemSpider ID2180239

More details:






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

2-[(8-Methoxy-6-oxo-6H-benzo[c]chromen-3-yl)oxy]propanoic acid [ACD/IUPAC Name]
2-[(8-Methoxy-6-oxo-6H-benzo[c]chromen-3-yl)oxy]propansäure [German] [ACD/IUPAC Name]
Acide 2-[(8-méthoxy-6-oxo-6H-benzo[c]chromén-3-yl)oxy]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(8-methoxy-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]- [ACD/Index Name]
(2R)-2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
2-((8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl)oxy)propanoic acid
2-({8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanoic acid
2-({8-METHOXY-6-OXOBENZO[C]CHROMEN-3-YL}OXY)PROPANOIC ACID
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
2-(8-methoxy-6-oxobenzo[c]chromen-3-yloxy)propanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 546.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 204.6±20.8 °C
Index of Refraction: 1.611
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.35
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 229.6±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  54.35
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.606E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -10.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1086
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8932  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1631  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6919
   Biowin6 (MITI Non-Linear Model):   0.5838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6532
 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):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 12.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  0.364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7115 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.1
      Log Koc:  2.121 

 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: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.523E+008  hours   (3.968E+007 days)
    Half-Life from Model Lake : 1.039E+010  hours   (4.328E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00125         7.85         1000       
   Water     24.9            360          1000       
   Soil      75              720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 688 hr




                    

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