ChemSpider 2D Image | 4-{[3-(5-Methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoyl]amino}butanoic acid | C25H23NO6

4-{[3-(5-Methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoyl]amino}butanoic acid

  • Molecular FormulaC25H23NO6
  • Average mass433.453 Da
  • Monoisotopic mass433.152527 Da
  • ChemSpider ID1412139

More details:






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

4-{[3-(5-Methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoyl]amino}butanoic acid [ACD/IUPAC Name]
4-{[3-(5-Methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoyl]amino}butansäure [German] [ACD/IUPAC Name]
Acide 4-{[3-(5-méthyl-7-oxo-3-phényl-7H-furo[3,2-g]chromén-6-yl)propanoyl]amino}butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[3-(5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g][1]benzopyran-6-yl)-1-oxopropyl]amino]- [ACD/Index Name]
4-(3-(5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanamido)butanoic acid
4-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
858761-78-1 [RN]
AC1LXQ9W
AGN-PC-0K99IA
C25H23NO6
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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: 753.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 409.3±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 47.39
ACD/KOC (pH 5.5): 295.79
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.65
Polar Surface Area: 106 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 335.9±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-017  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  0.5785
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.055E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -16.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1263
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7139  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0472  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3873
   Biowin6 (MITI Non-Linear Model):   0.0837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1320
 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):  1.63E-011 Pa (1.22E-013 mm Hg)
  Log Koa (Koawin est  ): 20.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+005 
       Octanol/air (Koa) model:  1.07E+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 =  93.5347 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.372 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    :  6.842E+004
      Log Koc:  4.835 

 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: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.645E+015  hours   (6.854E+013 days)
    Half-Life from Model Lake : 1.795E+016  hours   (7.477E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       9.14e-005       0.279        1000       
   Water     10.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.38            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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