ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-3-{[(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]amino}propanoic acid | C24H25NO8

3-(3,4-Dimethoxyphenyl)-3-{[(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]amino}propanoic acid

  • Molecular FormulaC24H25NO8
  • Average mass455.457 Da
  • Monoisotopic mass455.158020 Da
  • ChemSpider ID17473059

More details:

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

3-(3,4-Dimethoxyphenyl)-3-{[(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]amino}propanoic acid [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-3-{[(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]amino}propansäure [German] [ACD/IUPAC Name]
Acide 3-(3,4-diméthoxyphényl)-3-{[2-(7-méthoxy-4-méthyl-2-oxo-2H-chromén-3-yl)acétyl]amino}propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3,4-dimethoxy-β-[[2-(7-methoxy-4-methyl-2-oxo-2H-1-benzopyran-3-yl)acetyl]amino]- [ACD/Index Name]
3-(3,4-dimethoxyphenyl)-3-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
919744-34-6 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 718.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.3±3.0 kJ/mol
    Flash Point: 388.5±32.9 °C
    Index of Refraction: 1.577
    Molar Refractivity: 117.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 2.91
    ACD/KOC (pH 5.5): 30.16
    ACD/LogD (pH 7.4): -0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 120 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 354.2±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-016  (Modified Grain method)
    Subcooled liquid VP: 5.39E-013 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):  18.76
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -19.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3835
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4689  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2419  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7344
   Biowin6 (MITI Non-Linear Model):   0.4333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3551
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.19E-011 Pa (5.39E-013 mm Hg)
  Log Koa (Koawin est  ): 21.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E+004 
       Octanol/air (Koa) model:  9.68E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.4716 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5297
      Log Koc:  3.724 

 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: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.331E+018  hours   (5.545E+016 days)
    Half-Life from Model Lake : 1.452E+019  hours   (6.049E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       3.11e-008       0.27         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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