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

8-[(Diisobutylamino)methyl]-7-hydroxy-4-phenyl-2H-chromen-2-one

  • Molecular FormulaC24H29NO3
  • Average mass379.492 Da
  • Monoisotopic mass379.214752 Da
  • ChemSpider ID4567529

More details:

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

2H-1-Benzopyran-2-one, 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-4-phenyl- [ACD/Index Name]
8-[(Diisobutylamino)methyl]-7-hydroxy-4-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-[(Diisobutylamino)methyl]-7-hydroxy-4-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
8-[(Diisobutylamino)méthyl]-7-hydroxy-4-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
303121-87-1 [RN]
8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-4-phenylchromen-2-one
8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-phenylchromen-7-olate
8-{[bis(2-methylpropyl)amino]methyl}-7-hydroxy-4-phenyl-2H-chromen-2-one
8-{[bis(2-methylpropyl)amino]methyl}-7-hydroxy-4-phenylchromen-2-one
AC1NU9ZU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0040329 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 530.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 274.3±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 111.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.56
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 40.97
    ACD/KOC (pH 5.5): 102.24
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 710.46
    ACD/KOC (pH 7.4): 1773.07
    Polar Surface Area: 50 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 334.1±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  20.75
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3859 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -11.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7797
   Biowin2 (Non-Linear Model)     :   0.8988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3243  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0866
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1149
 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):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 15.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  2.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.2534 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.741 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.092E+006
      Log Koc:  6.038 

 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 = 2.801 (BCF = 633.1)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.176E+010  hours   (4.899E+008 days)
    Half-Life from Model Lake : 1.283E+011  hours   (5.345E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.000719        0.629        1000       
   Water     10              900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  8.42            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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