ChemSpider 2D Image | Diuvaretin | C30H28O6

Diuvaretin

  • Molecular FormulaC30H28O6
  • Average mass484.540 Da
  • Monoisotopic mass484.188599 Da
  • ChemSpider ID2342170

More details:

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

1-[2,4-Dihydroxy-3,5-bis(2-hydroxybenzyl)-6-methoxyphenyl]-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-[2,4-Dihydroxy-3,5-bis(2-hydroxybenzyl)-6-methoxyphenyl]-3-phenyl-1-propanone [ACD/IUPAC Name]
1-[2,4-Dihydroxy-3,5-bis(2-hydroxybenzyl)-6-méthoxyphényl]-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[2,4-dihydroxy-3,5-bis[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenyl- [ACD/Index Name]
Diuvaretin
1-(2,4-Dihydroxy-3,5-bis((2-hydroxyphenyl)methyl)-6-metoxyphenyl)-3-phenyl-1-propanone
1-[2,4-dihydroxy-3,5-bis(2-hydroxybenzyl)-6-methoxyphenyl]-3-phenylpropan-1-one
1-[2,4-dihydroxy-3,5-bis[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one
1-Propanone, 1-(2,4-dihydroxy-3,5-bis((2-hydroxyphenyl)methyl)-6-metoxyphenyl)-3-phenyl-
61463-04-5 [RN]
More...
  • Miscellaneous

    • Chemical Class:

      A member of the class of dihydrochalcones that is dihydrochalcone substituted by 2-hydroxybenzyl groups at positions 3 and 5, hydroxy groups at positions 2 and 4 and a methoxy group at position 6. Iso lated from the roots of <ital>Uvaria acuminata</ital> and <ital>Uvaria chamae</ital>, it exhibits cytotoxicity towards human promyelocytic leukemia HL-60 cells. ChEBI CHEBI:65802
      A member of the class of dihydrochalcones that is dihydrochalcone substituted by 2-hydroxybenzyl groups at positions 3 and 5, hydroxy groups at positions 2 and 4 and a methoxy group at position 6. Iso lated from the roots of Uvaria acuminata and Uvaria chamae, it exhibits cytotoxicity towards human promyelocytic leukemia HL-60 cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65802, CHEBI:65802

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

Density: 1.3±0.1 g/cm3
Boiling Point: 724.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 240.9±26.4 °C
Index of Refraction: 1.659
Molar Refractivity: 138.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28230.15
ACD/KOC (pH 5.5): 53198.89
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 14434.55
ACD/KOC (pH 7.4): 27201.49
Polar Surface Area: 107 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 374.7±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-018  (Modified Grain method)
    Subcooled liquid VP: 1.78E-015 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):  0.004786
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0009584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-023  atm-m3/mole
   Group Method:   1.90E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.145E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -20.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4109
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0708  (months      )
   Biowin4 (Primary Survey Model) :   3.1616  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1700
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4963
 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):  2.37E-013 Pa (1.78E-015 mm Hg)
  Log Koa (Koawin est  ): 27.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+007 
       Octanol/air (Koa) model:  5.83E+014 
   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 = 207.7618 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 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    :  9.66E+007
      Log Koc:  7.985 

 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 = 3.738 (BCF = 5471)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.768E+019  hours   (7.366E+017 days)
    Half-Life from Model Lake : 1.929E+020  hours   (8.036E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       1.84e-007       1.24         1000       
   Water     1.35            1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  55.2            1.3e+004     0          
     Persistence Time: 6.06e+003 hr

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