ChemSpider 2D Image | 8-[(Diisobutylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxy-4H-chromen-4-one | C26H33NO4

8-[(Diisobutylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxy-4H-chromen-4-one

  • Molecular FormulaC26H33NO4
  • Average mass423.544 Da
  • Monoisotopic mass423.240967 Da
  • ChemSpider ID4567784

More details:






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

4H-1-Benzopyran-4-one, 8-[[bis(2-methylpropyl)amino]methyl]-3-(3,5-dimethylphenoxy)-7-hydroxy- [ACD/Index Name]
4H-1-benzopyran-8-methanaminium, 3-(3,5-dimethylphenoxy)-7-hydroxy-N,N-bis(2-methylpropyl)-4-oxo-, inner salt
8-[(Diisobutylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-[(Diisobutylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxy-4H-chromen-4-one [ACD/IUPAC Name]
8-[(Diisobutylamino)méthyl]-3-(3,5-diméthylphénoxy)-7-hydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
8-[(Diisobutylammonio)methyl]-3-(3,5-dimethylphenoxy)-4-oxo-4H-chromen-7-olate
3-(3,5-dimethylphenoxy)-8-{[bis(2-methylpropyl)amino]methyl}-7-hydroxychromen-4-one
307535-27-9 [RN]
8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(3,5-dimethylphenoxy)-4-oxochromen-7-olate
8-{[bis(2-methylpropyl)amino]methyl}-3-(3,5-dimethylphenoxy)-7-hydroxy-4H-chromen-4-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 548.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 285.6±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 123.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 49.51
ACD/KOC (pH 5.5): 115.46
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 151.58
ACD/KOC (pH 7.4): 353.55
Polar Surface Area: 59 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 371.9±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-012  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  0.4215
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16093 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 :   7.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.244E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -11.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8364
   Biowin2 (Non-Linear Model)     :   0.7063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7763  (months      )
   Biowin4 (Primary Survey Model) :   2.9833  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0133
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0935
 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):  6.36E-008 Pa (4.77E-010 mm Hg)
  Log Koa (Koawin est  ): 17.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.2 
       Octanol/air (Koa) model:  1.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.3228 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.174 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 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    :  3.147E+005
      Log Koc:  5.498 

 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 = 3.241 (BCF = 1742)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+010  hours   (6.748E+008 days)
    Half-Life from Model Lake : 1.767E+011  hours   (7.362E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.000481        0.688        1000       
   Water     2               1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  51.3            1.3e+004     0          
     Persistence Time: 5.42e+003 hr




                    

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