ChemSpider 2D Image | uvaretin | C23H22O5

uvaretin

  • Molecular FormulaC23H22O5
  • Average mass378.418 Da
  • Monoisotopic mass378.146729 Da
  • ChemSpider ID66150

More details:






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

1-(2,4-Dihydroxy-3-((2-hydroxyphenyl)methyl)-6-methoxyphenyl)-3-phenyl-1-propanone
1-(2,4-Dihydroxy-3-(2-hydroxybenzyl)-6-methoxyphenyl)-3-phenyl-1-propanone
1-[2,4-Dihydroxy-3-(2-hydroxybenzyl)-6-methoxyphenyl]-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-[2,4-Dihydroxy-3-(2-hydroxybenzyl)-6-methoxyphenyl]-3-phenyl-1-propanone [ACD/IUPAC Name]
1-[2,4-Dihydroxy-3-(2-hydroxybenzyl)-6-méthoxyphényl]-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-[2,4-Dihydroxy-3-(2-hydroxybenzyl)-6-methoxyphenyl]-3-phenylpropan-1-one
1-Propanone, 1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenyl- [ACD/Index Name]
58449-06-2 [RN]
uvaretin
1-[2,4-DIHYDROXY-3-[(2-HYDROXYPHENYL)METHYL]-6-METHOXYPHENYL]-3-PHENYL-1-PROPANONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09978 [DBID]
NCI60_001940 [DBID]
NCIMech_000569 [DBID]
NSC 241906 [DBID]
NSC241906 [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of dihydrochalcones that is 1,3-diphenylpropan-1-one in which the phenyl group that is bonded to the carbonyl group is substituted by hydroxy groups at positions 2 and 4, an o-hy droxybenzyl group at position 3, and a methoxy group at position 6. A cytotoxic natural product found particularly in Uvaria acuminata and Uvaria chamae. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9915

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

Density: 1.3±0.1 g/cm3
Boiling Point: 620.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 217.8±21.9 °C
Index of Refraction: 1.641
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2287.99
ACD/KOC (pH 5.5): 8765.57
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 685.07
ACD/KOC (pH 7.4): 2624.58
Polar Surface Area: 87 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 296.9±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-014  (Modified Grain method)
    Subcooled liquid VP: 1.67E-011 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):  0.4595
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-018  atm-m3/mole
   Group Method:   8.68E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.352E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -15.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2910
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1126
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1689
 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):  2.23E-009 Pa (1.67E-011 mm Hg)
  Log Koa (Koawin est  ): 20.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+003 
       Octanol/air (Koa) model:  1.56E+008 
   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 = 206.6878 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 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    :  8.215E+005
      Log Koc:  5.915 

 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 = 2.550 (BCF = 355.2)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+014  hours   (6.038E+012 days)
    Half-Life from Model Lake : 1.581E+015  hours   (6.587E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       3.54e-006       1.24         1000       
   Water     6.49            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  28.5            8.1e+003     0          
     Persistence Time: 2.53e+003 hr




                    

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