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ChemSpider 2D Image | (2Z)-7-{[Butyl(methyl)amino]methyl}-2-(2-furylmethylene)-6-hydroxy-1-benzofuran-3(2H)-one | C19H21NO4

(2Z)-7-{[Butyl(methyl)amino]methyl}-2-(2-furylmethylene)-6-hydroxy-1-benzofuran-3(2H)-one

  • Molecular FormulaC19H21NO4
  • Average mass327.374 Da
  • Monoisotopic mass327.147064 Da
  • ChemSpider ID1447816

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-7-{[Butyl(methyl)amino]methyl}-2-(2-furylmethylen)-6-hydroxy-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-7-{[Butyl(methyl)amino]methyl}-2-(2-furylmethylene)-6-hydroxy-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-7-{[Butyl(méthyl)amino]méthyl}-2-(2-furylméthylène)-6-hydroxy-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
(2Z)-7-{[Butyl(methyl)ammonio]methyl}-2-(2-furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-olate
3(2H)-Benzofuranone, 7-[(butylmethylamino)methyl]-2-(2-furanylmethylene)-6-hydroxy-, (2Z)- [ACD/Index Name]
7-benzofuranmethanaminium, N-butyl-2-(2-furanylmethylene)-2,3-dihydro-6-hydroxy-N-methyl-3-oxo-, inner salt, (2Z)-
(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-olate
(2Z)-7-{[butyl(methyl)amino]methyl}-2-[(furan-2-yl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
(2Z)-7-{[butyl(methyl)ammonio]methyl}-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-olate
(Z)-7-((butyl(methyl)amino)methyl)-2-(furan-2-ylmethylene)-6-hydroxybenzofuran-3(2H)-one
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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: 496.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 254.0±28.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.33
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 7.61
    ACD/KOC (pH 7.4): 54.78
    Polar Surface Area: 63 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 261.2±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  263.4
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.701E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -11.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7494
   Biowin2 (Non-Linear Model)     :   0.6648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1712
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3288
 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):  7.77E-006 Pa (5.83E-008 mm Hg)
  Log Koa (Koawin est  ): 15.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.386 
       Octanol/air (Koa) model:  736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.9192 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.072 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.358E+004
      Log Koc:  4.526 

 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 = 1.251 (BCF = 17.81)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.116E+010  hours   (1.298E+009 days)
    Half-Life from Model Lake : 3.399E+011  hours   (1.416E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       5.11e-006       0.614        1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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