ChemSpider 2D Image | Phenyl{[3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoyl]amino}acetic acid | C25H23NO6

Phenyl{[3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoyl]amino}acetic acid

  • Molecular FormulaC25H23NO6
  • Average mass433.453 Da
  • Monoisotopic mass433.152527 Da
  • ChemSpider ID2946556

More details:

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

Acide phényl{[3-(2,3,5-triméthyl-7-oxo-7H-furo[3,2-g]chromén-6-yl)propanoyl]amino}acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[1-oxo-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g][1]benzopyran-6-yl)propyl]amino]- [ACD/Index Name]
Phenyl{[3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoyl]amino}acetic acid [ACD/IUPAC Name]
Phenyl{[3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoyl]amino}essigsäure [German] [ACD/IUPAC Name]
2-phenyl-2-(3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamido)acetic acid
663910-90-5 [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: 725.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.1±3.0 kJ/mol
    Flash Point: 392.3±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 117.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 1.44
    ACD/KOC (pH 5.5): 8.23
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 331.6±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-016  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  0.2624
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.673E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -15.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2356
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9101  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3040
   Biowin6 (MITI Non-Linear Model):   0.0509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5610
 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):  5.99E-011 Pa (4.49E-013 mm Hg)
  Log Koa (Koawin est  ): 19.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E+004 
       Octanol/air (Koa) model:  1.86E+007 
   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 = 157.6999 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.814 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    :  5.498E+004
      Log Koc:  4.740 

 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: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+014  hours   (4.747E+012 days)
    Half-Life from Model Lake : 1.243E+015  hours   (5.178E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.000315        0.26         1000       
   Water     10.1            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  7.94            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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