ChemSpider 2D Image | Mallotochromene | C24H26O8

Mallotochromene

  • Molecular FormulaC24H26O8
  • Average mass442.458 Da
  • Monoisotopic mass442.162781 Da
  • ChemSpider ID112743

More details:

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

1-{3-[(8-Acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl}ethanon [German] [ACD/IUPAC Name]
1-{3-[(8-Acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl}ethanone [ACD/IUPAC Name]
1-{3-[(8-Acétyl-5,7-dihydroxy-2,2-diméthyl-2H-chromén-6-yl)méthyl]-2,6-dihydroxy-4-méthoxy-5-méthylphényl}éthanone [French] [ACD/IUPAC Name]
8-Acetyl-5,7-dihydroxy-6-(3-acetyl-2,4-dihydroxy-5-methyl-6-methoxybenzyl)-2,2-dimethylchromene
98569-62-1 [RN]
Ethanone, 1-(3-((8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-2,6-dihydroxy-4-methoxy-5-methylphenyl)-
Ethanone, 1-[3-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]- [ACD/Index Name]
Mallotochromene [Wiki]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL521361/

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

AIDS003349 [DBID]
AIDS-003349 [DBID]
C09013 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 693.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 238.1±25.0 °C
Index of Refraction: 1.617
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13458.80
ACD/KOC (pH 5.5): 31303.44
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 6804.46
ACD/KOC (pH 7.4): 15826.28
Polar Surface Area: 134 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 335.5±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-016  (Modified Grain method)
    Subcooled liquid VP: 1.51E-013 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):  0.04074
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.573E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -16.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2030
   Biowin2 (Non-Linear Model)     :   0.9671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9239  (months      )
   Biowin4 (Primary Survey Model) :   3.1874  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3465
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6415
 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):  2.01E-011 Pa (1.51E-013 mm Hg)
  Log Koa (Koawin est  ): 22.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+005 
       Octanol/air (Koa) model:  1.07E+010 
   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 = 260.0156 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.618 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  5.259E+004
      Log Koc:  4.721 

 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 = 3.140 (BCF = 1381)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.822E+015  hours   (7.591E+013 days)
    Half-Life from Model Lake : 1.987E+016  hours   (8.281E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       1.89e-005       0.918        1000       
   Water     2.22            1.44e+003    1000       
   Soil      49.1            2.88e+003    1000       
   Sediment  48.7            1.3e+004     0          
     Persistence Time: 5.35e+003 hr

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