ChemSpider 2D Image | 3-(4,7-Dimethyl-2-oxo-2H-chromen-3-yl)propanoate | C14H13O4

3-(4,7-Dimethyl-2-oxo-2H-chromen-3-yl)propanoate

  • Molecular FormulaC14H13O4
  • Average mass245.251 Da
  • Monoisotopic mass245.081924 Da
  • ChemSpider ID5475465

  • Charge - Charge

More details:

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

2H-1-Benzopyran-3-propanoic acid, 4,7-dimethyl-2-oxo-, ion(1-) [ACD/Index Name]
3-(4,7-Dimethyl-2-oxo-2H-chromen-3-yl)propanoat [German] [ACD/IUPAC Name]
3-(4,7-Dimethyl-2-oxo-2H-chromen-3-yl)propanoate [ACD/IUPAC Name]
3-(4,7-Diméthyl-2-oxo-2H-chromén-3-yl)propanoate [French] [ACD/IUPAC Name]

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

ZINC04219186 [DBID]

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

Density:
Boiling Point: 460.0±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: 177.5±22.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 7.53
ACD/KOC (pH 5.5): 69.47
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 66 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-008  (Modified Grain method)
    Subcooled liquid VP: 2.04E-006 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):  205.5
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -8.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9318
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0849  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0384  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6698
   Biowin6 (MITI Non-Linear Model):   0.6325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5091
 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):  0.000272 Pa (2.04E-006 mm Hg)
  Log Koa (Koawin est  ): 11.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.0256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.285 
       Mackay model           :  0.469 
       Octanol/air (Koa) model:  0.672 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2380 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.776 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): 0.377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119
      Log Koc:  2.076 

 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: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.94E+006  hours   (2.058E+005 days)
    Half-Life from Model Lake : 5.389E+007  hours   (2.245E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.00425         0.294        1000       
   Water     18.3            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.254           3.24e+003    0          
     Persistence Time: 704 hr

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