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ChemSpider 2D Image | 1-[3-(3-Butyryl-2,4-dihydroxy-6-methoxybenzyl)-2,4,6-trihydroxy-5-methylphenyl]-1-butanone | C23H28O8

1-[3-(3-Butyryl-2,4-dihydroxy-6-methoxybenzyl)-2,4,6-trihydroxy-5-methylphenyl]-1-butanone

  • Molecular FormulaC23H28O8
  • Average mass432.464 Da
  • Monoisotopic mass432.178406 Da
  • ChemSpider ID14903

More details:






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

1-[3-(3-Butyryl-2,4-dihydroxy-6-methoxybenzyl)-2,4,6-trihydroxy-5-methylphenyl]-1-butanon [German] [ACD/IUPAC Name]
1-[3-(3-Butyryl-2,4-dihydroxy-6-methoxybenzyl)-2,4,6-trihydroxy-5-methylphenyl]-1-butanone [ACD/IUPAC Name]
1-[3-(3-Butyryl-2,4-dihydroxy-6-méthoxybenzyl)-2,4,6-trihydroxy-5-méthylphényl]-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[3-[[2,4-dihydroxy-6-methoxy-3-(1-oxobutyl)phenyl]methyl]-2,4,6-trihydroxy-5-methylphenyl]- [ACD/Index Name]
1-[3-[(3-BUTANOYL-2,4-DIHYDROXY-6-METHOXY-PHENYL)METHYL]-2,4,6-TRIHYDROXY-5-METHYL-PHENYL]BUTAN-1-ONE
1763-14-0 [RN]
4-08-00-03746 [Beilstein]
BUTYROPHENONE, 2',2''',4',6',6'''-PENTAHYDROXY-4'''-METHOXY-5'-METHYL-3',3'''-ME
Butyrophenone, 2',2''',4',6',6'''-pentahydroxy-4'''-methoxy-5'-methyl-3',3'''-methylenedi-
Flavaspidinin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2315784 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 678.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 232.3±25.0 °C
Index of Refraction: 1.614
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15806.33
ACD/KOC (pH 5.5): 34877.04
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 2917.10
ACD/KOC (pH 7.4): 6436.65
Polar Surface Area: 145 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 330.3±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-016  (Modified Grain method)
    Subcooled liquid VP: 7.47E-014 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):  0.01452
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-018  atm-m3/mole
   Group Method:   3.88E-029  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.408E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -15.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3756
   Biowin2 (Non-Linear Model)     :   0.9803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3702
   Biowin6 (MITI Non-Linear Model):   0.0795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0898
 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):  9.96E-012 Pa (7.47E-014 mm Hg)
  Log Koa (Koawin est  ): 22.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E+005 
       Octanol/air (Koa) model:  2.9E+009 
   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 = 211.9426 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.765E+005
      Log Koc:  5.247 

 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 = 3.601 (BCF = 3988)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.231E+014  hours   (5.13E+012 days)
    Half-Life from Model Lake : 1.343E+015  hours   (5.596E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.000759        1.21         1000       
   Water     2.01            900          1000       
   Soil      41.7            1.8e+003     1000       
   Sediment  56.3            8.1e+003     0          
     Persistence Time: 3.85e+003 hr




                    

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