ChemSpider 2D Image | 1-[3-(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylbenzyl)-2,4,6-trihydroxy-5-(2-hydroxy-3-methyl-3-buten-1-yl)phenyl]ethanone | C24H28O9

1-[3-(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylbenzyl)-2,4,6-trihydroxy-5-(2-hydroxy-3-methyl-3-buten-1-yl)phenyl]ethanone

  • Molecular FormulaC24H28O9
  • Average mass460.474 Da
  • Monoisotopic mass460.173340 Da
  • ChemSpider ID399390

More details:

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

1-[3-(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylbenzyl)-2,4,6-trihydroxy-5-(2-hydroxy-3-methyl-3-buten-1-yl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[3-(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylbenzyl)-2,4,6-trihydroxy-5-(2-hydroxy-3-methyl-3-buten-1-yl)phenyl]ethanone [ACD/IUPAC Name]
1-[3-(3-Acétyl-2,4-dihydroxy-6-méthoxy-5-méthylbenzyl)-2,4,6-trihydroxy-5-(2-hydroxy-3-méthyl-3-butén-1-yl)phényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-(2-hydroxy-3-methyl-3-buten-1-yl)phenyl]- [ACD/Index Name]
(±)-3-(3-methyl-2-hydroxybut-3-enyl)-5-(3-acetyl-2,4-dihydroxy-5-methyl-6-methoxybenzyl)-phloracetophenone
1-[3-(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylbenzyl)-2,4,6-trihydroxy-5-(2-hydroxy-3-methylbut-3-en-1-yl)phenyl]ethanone
3-(3-Methyl-2-hydroxybut-3-enyl)-5-(3-acetyl-2,4-dihydroxy-5-methyl-6-methoxybenzyl)-phloracetophenone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL487406/
Mallotolerin

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

AIDS003348 [DBID]
AIDS-003348 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 729.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.7±3.0 kJ/mol
Flash Point: 248.0±26.4 °C
Index of Refraction: 1.632
Molar Refractivity: 121.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3382.04
ACD/KOC (pH 5.5): 11666.52
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2183.95
ACD/KOC (pH 7.4): 7533.66
Polar Surface Area: 165 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 339.4±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-019  (Modified Grain method)
    Subcooled liquid VP: 8.63E-016 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):  0.2571
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.32 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.185E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -19.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5757
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1486
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4798
 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):  1.15E-013 Pa (8.63E-016 mm Hg)
  Log Koa (Koawin est  ): 25.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E+007 
       Octanol/air (Koa) model:  6.97E+012 
   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 = 263.9801 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.173 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  1.192E+004
      Log Koc:  4.076 

 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 = 2.126 (BCF = 133.6)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.579E+018  hours   (1.491E+017 days)
    Half-Life from Model Lake : 3.905E+019  hours   (1.627E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       3.67e-006       0.933        1000       
   Water     4.88            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  38.3            8.1e+003     0          
     Persistence Time: 2.89e+003 hr

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