ChemSpider 2D Image | 8-[(Dibutylamino)methyl]-7-hydroxy-3-phenyl-4H-chromen-4-one | C24H29NO3

8-[(Dibutylamino)methyl]-7-hydroxy-3-phenyl-4H-chromen-4-one

  • Molecular FormulaC24H29NO3
  • Average mass379.492 Da
  • Monoisotopic mass379.214752 Da
  • ChemSpider ID4607584

More details:

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

4H-1-Benzopyran-4-one, 8-[(dibutylamino)methyl]-7-hydroxy-3-phenyl- [ACD/Index Name]
8-[(Dibutylamino)methyl]-7-hydroxy-3-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-[(Dibutylamino)methyl]-7-hydroxy-3-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
8-[(Dibutylamino)méthyl]-7-hydroxy-3-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
8-[(dibutylamino)methyl]-7-hydroxy-3-phenylchromen-4-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 539.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 279.9±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 9.32
ACD/KOC (pH 5.5): 31.11
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 37.50
ACD/KOC (pH 7.4): 125.18
Polar Surface Area: 50 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 333.3±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-011  (Modified Grain method)
    Subcooled liquid VP: 1.85E-009 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):  2.036
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36576 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 :   1.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.998E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -12.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9611
   Biowin2 (Non-Linear Model)     :   0.9731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1808
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5413
 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):  2.47E-007 Pa (1.85E-009 mm Hg)
  Log Koa (Koawin est  ): 18.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.2 
       Octanol/air (Koa) model:  2.85E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.0675 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.191 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.156E+005
      Log Koc:  5.619 

 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 = 2.870 (BCF = 742.1)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+011  hours   (4.206E+009 days)
    Half-Life from Model Lake : 1.101E+012  hours   (4.588E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       3.48e-005       0.597        1000       
   Water     4.31            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  41.8            8.1e+003     0          
     Persistence Time: 3.04e+003 hr

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