ChemSpider 2D Image | (2Z)-7-[(Diisobutylamino)methyl]-6-hydroxy-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-1-benzofuran-3(2H)-one | C27H33NO4

(2Z)-7-[(Diisobutylamino)methyl]-6-hydroxy-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-1-benzofuran-3(2H)-one

  • Molecular FormulaC27H33NO4
  • Average mass435.555 Da
  • Monoisotopic mass435.240967 Da
  • ChemSpider ID17484729

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-7-[(Diisobutylamino)methyl]-6-hydroxy-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-1-benzofuran-3(2H)-one
(2Z)-7-[(Diisobutylammonio)methyl]-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yliden]-3-oxo-2,3-dihydro-1-benzofuran-6-olat [German] [ACD/IUPAC Name]
(2Z)-7-[(Diisobutylammonio)methyl]-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-olate [ACD/IUPAC Name]
(2Z)-7-[(Diisobutylammonio)méthyl]-2-[(2E)-3-(2-méthoxyphényl)-2-propén-1-ylidène]-3-oxo-2,3-dihydro-1-benzofuran-6-olate [French] [ACD/IUPAC Name]
(2Z)-7-[(Diisobutylammonio)methyl]-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-olate
3(2H)-benzofuranone, 7-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-, (2Z)- [ACD/Index Name]
7-Benzofuranmethanaminium, 2,3-dihydro-6-hydroxy-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-N,N-bis(2-methylpropyl)-3-oxo-, inner salt, (2Z)- [ACD/Index Name]
(2Z)-7-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one
(2Z)-7-[[bis(2-methylpropyl)azaniumyl]methyl]-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-olate
(2Z)-7-{[bis(2-methylpropyl)amino]methyl}-6-hydroxy-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-1-benzofuran-3(2H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point: 600.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 317.0±31.5 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.35
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 16.80
    ACD/KOC (pH 5.5): 55.02
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 200.57
    ACD/KOC (pH 7.4): 656.79
    Polar Surface Area: 63 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-012  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  0.23
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1035 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 :   5.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.492E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -12.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7214
   Biowin2 (Non-Linear Model)     :   0.3901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8995  (months      )
   Biowin4 (Primary Survey Model) :   3.1030  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0844
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6720
 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):  2.41E-008 Pa (1.81E-010 mm Hg)
  Log Koa (Koawin est  ): 19.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  2.72E+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 = 368.9654 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.872 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Min
   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    :  7.07E+005
      Log Koc:  5.849 

 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 = 3.410 (BCF = 2572)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.054E+011  hours   (8.557E+009 days)
    Half-Life from Model Lake :  2.24E+012  hours   (9.335E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.000104        0.312        1000       
   Water     1.68            1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  53.2            1.3e+004     0          
     Persistence Time: 5.72e+003 hr

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