ChemSpider 2D Image | 5,7-Dihydroxy-6-isobutyryl-8-(3-methyl-2-buten-1-yl)-4-phenyl-2H-chromen-2-one | C24H24O5

5,7-Dihydroxy-6-isobutyryl-8-(3-methyl-2-buten-1-yl)-4-phenyl-2H-chromen-2-one

  • Molecular FormulaC24H24O5
  • Average mass392.444 Da
  • Monoisotopic mass392.162384 Da
  • ChemSpider ID4441487

More details:

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

2H-1-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-oxopropyl)-4-phenyl- [ACD/Index Name]
2H-1-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-
5,7-Dihydroxy-6-isobutyryl-8-(3-methyl-2-buten-1-yl)-4-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-6-isobutyryl-8-(3-methyl-2-buten-1-yl)-4-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
5,7-Dihydroxy-6-isobutyryl-8-(3-méthyl-2-butén-1-yl)-4-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(2-methylpropanoyl)-4-phenyl-2H-chromen-2-one
16981-20-7 [RN]
2,7-Dihydroxy-6-isobutyryl-8-(3-methyl-but-2-enyl)-4-phenyl-chromen-5-one
2H-1-Benzopyran-2-one, 5, 7-dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-4-phen yl-
5,7-Dihydroxy-6-isobutyryl-8-(3-methyl-but-2-enyl)-4-phenyl-chromen-2-one
More...

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

AIDS257826 [DBID]
AIDS-257826 [DBID]
NSC 130114 [DBID]
NSC130114 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 599.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 206.8±23.6 °C
Index of Refraction: 1.615
Molar Refractivity: 110.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.93
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 5464.44
ACD/KOC (pH 5.5): 12350.60
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 49.12
ACD/KOC (pH 7.4): 111.03
Polar Surface Area: 84 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 316.8±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-014  (Modified Grain method)
    Subcooled liquid VP: 4.38E-012 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):  0.09546
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.467E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -8.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1561
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0833
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2345
 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):  5.84E-010 Pa (4.38E-012 mm Hg)
  Log Koa (Koawin est  ): 14.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E+003 
       Octanol/air (Koa) model:  101 
   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 = 321.3168 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.967 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.199997 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.197 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    :  2.296E+005
      Log Koc:  5.361 

 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 = 3.088 (BCF = 1225)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.901E+007  hours   (7.923E+005 days)
    Half-Life from Model Lake : 2.074E+008  hours   (8.643E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.00515         0.268        1000       
   Water     4.05            900          1000       
   Soil      35.5            1.8e+003     1000       
   Sediment  60.4            8.1e+003     0          
     Persistence Time: 2.46e+003 hr

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