ChemSpider 2D Image | 4-{[(4-Methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino}butanoic acid | C22H23NO6

4-{[(4-Methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino}butanoic acid

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID1388330

More details:

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

4-{[(4-Methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino}butanoic acid [ACD/IUPAC Name]
4-{[(4-Methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino}butansäure [German] [ACD/IUPAC Name]
Acide 4-{[2-(4-méthyl-2-oxo-6,7,8,9-tétrahydro-2H-[1]benzofuro[3,2-g]chromén-3-yl)acétyl]amino}butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[2-(6,7,8,9-tetrahydro-4-methyl-2-oxo-2H-benzofuro[3,2-g]-1-benzopyran-3-yl)acetyl]amino]- [ACD/Index Name]
4-(2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-2H-benzofuro[3,2-g]chromen-3-yl)acetamido)butanoic acid
4-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid
4-[2-(4-methyl-2-oxo-6,7,8,9-tetrahydrobenzo[1,2-d]chromeno[7,6-b]furan-3-yl)acetylamino]butanoic acid
4-[2-(6-Methyl-8-oxo-1,2,3,4-tetrahydro-8H-9,11-dioxa-benzo[b]fluoren-7-yl)-acetylamino]-butyric acid
858764-58-6 [RN]
AC1LWSGD
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 714.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.7±3.0 kJ/mol
    Flash Point: 386.1±32.9 °C
    Index of Refraction: 1.611
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 27.16
    ACD/KOC (pH 5.5): 197.48
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.10
    Polar Surface Area: 106 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 301.0±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-015  (Modified Grain method)
    Subcooled liquid VP: 4.04E-012 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):  1.719
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.780E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -15.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1247
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9572  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3239
   Biowin6 (MITI Non-Linear Model):   0.0928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0232
 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):  5.39E-010 Pa (4.04E-012 mm Hg)
  Log Koa (Koawin est  ): 19.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E+003 
       Octanol/air (Koa) model:  5.9E+006 
   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 = 149.8644 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 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    :  1.091E+004
      Log Koc:  4.038 

 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: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+014  hours   (7.069E+012 days)
    Half-Life from Model Lake : 1.851E+015  hours   (7.711E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       2.23e-005       0.263        1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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