ChemSpider 2D Image | 3-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoic acid | C15H16O6

3-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoic acid

  • Molecular FormulaC15H16O6
  • Average mass292.284 Da
  • Monoisotopic mass292.094696 Da
  • ChemSpider ID21367092

More details:






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

2H-1-Benzopyran-3-propanoic acid, 7,8-dimethoxy-4-methyl-2-oxo- [ACD/Index Name]
3-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoic acid [ACD/IUPAC Name]
3-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(7,8-diméthoxy-4-méthyl-2-oxo-2H-chromén-3-yl)propanoïque [French] [ACD/IUPAC Name]
1010922-55-0 [RN]
3-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-propanoic acid
3-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-propionic acid
3-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)propanoic acid
AGN-PC-067EOB
AKOS004939017
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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: 510.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 191.9±23.6 °C
Index of Refraction: 1.551
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 23.93
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 229.8±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-009  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  665
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.585E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -10.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1191
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9418  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1948  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8744
   Biowin6 (MITI Non-Linear Model):   0.8132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1731
 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):  3.55E-005 Pa (2.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0846 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8616 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.109 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): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.79
      Log Koc:  1.589 

 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: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+009  hours   (7.069E+007 days)
    Half-Life from Model Lake : 1.851E+010  hours   (7.712E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       5.99e-005       0.289        1000       
   Water     22.8            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.0805          3.24e+003    0          
     Persistence Time: 709 hr




                    

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