ChemSpider 2D Image | 4-(3-Amino-1-benzofuran-2-yl)-7,8-dimethyl-2H-chromen-2-one | C19H15NO3

4-(3-Amino-1-benzofuran-2-yl)-7,8-dimethyl-2H-chromen-2-one

  • Molecular FormulaC19H15NO3
  • Average mass305.327 Da
  • Monoisotopic mass305.105194 Da
  • ChemSpider ID1401453

More details:

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

2H-1-Benzopyran-2-one, 4-(3-amino-2-benzofuranyl)-7,8-dimethyl- [ACD/Index Name]
4-(3-Amino-1-benzofuran-2-yl)-7,8-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-(3-Amino-1-benzofuran-2-yl)-7,8-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
4-(3-Amino-1-benzofuran-2-yl)-7,8-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-(3-amino-1-benzofuran-2-yl)-7,8-dimethylchromen-2-one
4-(3-aminobenzo[d]furan-2-yl)-7,8-dimethylchromen-2-one
4-(3-aminobenzofuran-2-yl)-7,8-dimethyl-2H-chromen-2-one
859133-23-6 [RN]
AC1LWRXY
AGN-PC-0K948L
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02128417 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 526.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.3±30.1 °C
    Index of Refraction: 1.689
    Molar Refractivity: 88.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 387.16
    ACD/KOC (pH 5.5): 2475.15
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 388.45
    ACD/KOC (pH 7.4): 2483.41
    Polar Surface Area: 65 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 231.0±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-010  (Modified Grain method)
    Subcooled liquid VP: 3.12E-008 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):  21.23
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6092 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.131E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -9.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6520
   Biowin2 (Non-Linear Model)     :   0.8808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1282
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6595
 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):  4.16E-006 Pa (3.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  0.733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.7374 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.565E+005
      Log Koc:  5.195 

 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 = 1.762 (BCF = 57.86)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.87E+007  hours   (3.279E+006 days)
    Half-Life from Model Lake : 8.585E+008  hours   (3.577E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.00342         0.544        1000       
   Water     13.1            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.471           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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