ChemSpider 2D Image | 2-[(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid | C15H16O5

2-[(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID2397783

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

2-[(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid [ACD/IUPAC Name]
2-[(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl)oxy]propansäure [German] [ACD/IUPAC Name]
Acide 2-[(3,4,8-triméthyl-2-oxo-2H-chromén-7-yl)oxy]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(3,4,8-trimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoic acid
2-((3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl)oxy)propanoic acid
2-(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yloxy)-propionic acid
2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoic acid
2-[(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl)oxy]-propanoic acid
374711-48-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03149983 [DBID]
EU-0010081 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 459.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 172.0±22.2 °C
Index of Refraction: 1.559
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.17
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 221.4±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-008  (Modified Grain method)
    Subcooled liquid VP: 7.91E-007 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):  137.4
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.424E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -8.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0495
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9604  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6188
   Biowin6 (MITI Non-Linear Model):   0.4897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4055
 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):  0.000105 Pa (7.91E-007 mm Hg)
  Log Koa (Koawin est  ): 11.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0284 
       Octanol/air (Koa) model:  0.0627 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.507 
       Mackay model           :  0.695 
       Octanol/air (Koa) model:  0.834 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0307 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.734 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): 0.601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.53
      Log Koc:  1.878 

 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: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.249E+007  hours   (5.205E+005 days)
    Half-Life from Model Lake : 1.363E+008  hours   (5.679E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.00293         0.285        1000       
   Water     17.9            360          1000       
   Soil      81.8            720          1000       
   Sediment  0.254           3.24e+003    0          
     Persistence Time: 723 hr




                    

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