ChemSpider 2D Image | Mallotophenone | C21H24O8

Mallotophenone

  • Molecular FormulaC21H24O8
  • Average mass404.410 Da
  • Monoisotopic mass404.147125 Da
  • ChemSpider ID155882

More details:






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

1,1'-[Methylenbis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylen)]diethanon [German] [ACD/IUPAC Name]
1,1'-[Methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene)]diethanone [ACD/IUPAC Name]
1,1'-[Méthylènebis(2,6-dihydroxy-4-méthoxy-5-méthyl-3,1-phénylène)]diéthanone [French] [ACD/IUPAC Name]
98569-63-2 [RN]
Ethanone, 1,1'-[methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene)]bis- [ACD/Index Name]
Mallotophenone [Wiki]
1,1'-[methanediylbis(2,6-dihydroxy-4-methoxy-5-methylbenzene-3,1-diyl)]diethanone
1-[3-[(3-ACETYL-2,4-DIHYDROXY-6-METHOXY-5-METHYL-PHENYL)METHYL]-2,6-DIHYDROXY-4-METHOXY-5-METHYL-PHENYL]ETHANONE
1-{3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl}ethan-1-one
5-Methylene-bis-2,6-dihydroxy-3-methyl-4-methoxyacetophenone

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

AIDS003350 [DBID]
AIDS-003350 [DBID]
C10708 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 634.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 221.4±25.0 °C
Index of Refraction: 1.610
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3996.78
ACD/KOC (pH 5.5): 13170.04
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3729.81
ACD/KOC (pH 7.4): 12290.34
Polar Surface Area: 134 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 306.2±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-015  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.117
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-015  atm-m3/mole
   Group Method:   6.89E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.879E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4597
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1452  (months      )
   Biowin4 (Primary Survey Model) :   3.3272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4207
   Biowin6 (MITI Non-Linear Model):   0.0898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4524
 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):  2.48E-010 Pa (1.86E-012 mm Hg)
  Log Koa (Koawin est  ): 18.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+004 
       Octanol/air (Koa) model:  1.98E+006 
   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 = 203.6292 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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    :  1.031E+004
      Log Koc:  4.013 

 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 = 2.942 (BCF = 874.2)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.887E+011  hours   (2.453E+010 days)
    Half-Life from Model Lake : 6.422E+012  hours   (2.676E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.00352         1.26         1000       
   Water     3.06            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  46.1            1.3e+004     0          
     Persistence Time: 4.52e+003 hr




                    

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