ChemSpider 2D Image | (2Z)-7-{[Butyl(methyl)amino]methyl}-6-hydroxy-2-(2,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one | C24H29NO6

(2Z)-7-{[Butyl(methyl)amino]methyl}-6-hydroxy-2-(2,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one

  • Molecular FormulaC24H29NO6
  • Average mass427.490 Da
  • Monoisotopic mass427.199493 Da
  • ChemSpider ID1402176

  • 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}-6-hydroxy-2-(2,4,5-trimethoxybenzyliden)-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-7-{[Butyl(methyl)amino]methyl}-6-hydroxy-2-(2,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-7-{[Butyl(méthyl)amino]méthyl}-6-hydroxy-2-(2,4,5-triméthoxybenzylidène)-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
3(2H)-Benzofuranone, 7-[(butylmethylamino)methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylene]-, (2Z)- [ACD/Index Name]
(2Z)-7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
(2Z)-7-{[butyl(methyl)amino]methyl}-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
(Z)-7-((butyl(methyl)amino)methyl)-6-hydroxy-2-(2,4,5-trimethoxybenzylidene)benzofuran-3(2H)-one
7-[(Butyl-methyl-amino)-methyl]-6-hydroxy-2-(2,4,5-trimethoxy-benzylidene)-benzofuran-3-one
7-[(butylmethylamino)methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylene]benzo[b]furan-3-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 614.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 325.3±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 119.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.05
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 8.97
    ACD/KOC (pH 7.4): 60.25
    Polar Surface Area: 77 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 350.4±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-012  (Modified Grain method)
    Subcooled liquid VP: 1.84E-010 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):  31.87
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7531 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 :   7.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.800E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -15.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0975
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0994  (months      )
   Biowin4 (Primary Survey Model) :   3.5380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4520
   Biowin6 (MITI Non-Linear Model):   0.0934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9381
 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):  2.45E-008 Pa (1.84E-010 mm Hg)
  Log Koa (Koawin est  ): 19.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  8.13E+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 = 322.4080 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.886 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.499E+005
      Log Koc:  5.653 

 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 = 1.525 (BCF = 33.5)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.717E+014  hours   (7.155E+012 days)
    Half-Life from Model Lake : 1.873E+015  hours   (7.805E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       2.47e-007       0.611        1000       
   Water     8.52            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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