ChemSpider 2D Image | (2R)-2-[(2-Oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoic acid | C18H14O5

(2R)-2-[(2-Oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoic acid

  • Molecular FormulaC18H14O5
  • Average mass310.301 Da
  • Monoisotopic mass310.084137 Da
  • ChemSpider ID629746

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-[(2-Oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoic acid [ACD/IUPAC Name]
(2R)-2-[(2-Oxo-4-phenyl-2H-chromen-7-yl)oxy]propansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-[(2-oxo-4-phényl-2H-chromén-7-yl)oxy]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(2-oxo-4-phenyl-2H-1-benzopyran-7-yl)oxy]-, (2R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 529.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 196.5±23.6 °C
Index of Refraction: 1.624
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 8.67
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 231.3±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-010  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  332.3
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.131E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -10.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1067
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9821  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0966  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5308
   Biowin6 (MITI Non-Linear Model):   0.3498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5085
 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):  5.83E-006 Pa (4.37E-008 mm Hg)
  Log Koa (Koawin est  ): 12.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.515 
       Octanol/air (Koa) model:  0.791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.6616 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.048 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  618.4
      Log Koc:  2.791 

 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: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.995E+008  hours   (3.331E+007 days)
    Half-Life from Model Lake : 8.722E+009  hours   (3.634E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.000687        0.862        1000       
   Water     20.6            360          1000       
   Soil      79.3            720          1000       
   Sediment  0.0963          3.24e+003    0          
     Persistence Time: 729 hr

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