ChemSpider 2D Image | [(3-Benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid | C20H18O5

[(3-Benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID771649

More details:






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

[(3-Benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid [ACD/IUPAC Name]
[(3-Benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[4,7-dimethyl-2-oxo-3-(phenylmethyl)-2H-1-benzopyran-5-yl]oxy]- [ACD/Index Name]
Acide [(3-benzyl-4,7-diméthyl-2-oxo-2H-chromén-5-yl)oxy]acétique [French] [ACD/IUPAC Name]
(3-Benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yloxy)-acetic acid
2-((3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy)acetic acid
2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetic acid
2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid
428845-48-1 [RN]
AC1LH89X
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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: 573.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 207.8±23.6 °C
Index of Refraction: 1.612
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 4.07
ACD/KOC (pH 5.5): 18.73
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.24
Polar Surface Area: 73 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 262.8±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-011  (Modified Grain method)
    Subcooled liquid VP: 7.95E-009 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):  4.702
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.804E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -9.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2027
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7704  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9190  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5188
   Biowin6 (MITI Non-Linear Model):   0.2960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3758
 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):  1.06E-006 Pa (7.95E-009 mm Hg)
  Log Koa (Koawin est  ): 13.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83 
       Octanol/air (Koa) model:  20.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7768 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1886
      Log Koc:  3.275 

 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: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.272E+008  hours   (9.467E+006 days)
    Half-Life from Model Lake : 2.479E+009  hours   (1.033E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.00887         0.276        1000       
   Water     18              360          1000       
   Soil      78.5            720          1000       
   Sediment  3.54            3.24e+003    0          
     Persistence Time: 661 hr




                    

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