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Search term: DATA_SOURCE in ('IHU Mediterranee Infection')
ChemSpider 2D Image | Uvangoletin | C16H16O4

Uvangoletin

  • Molecular FormulaC16H16O4
  • Average mass272.296 Da
  • Monoisotopic mass272.104858 Da
  • ChemSpider ID4984098

More details:

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

1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-1-propanone [ACD/IUPAC Name]
1-(2,4-Dihydroxy-6-méthoxyphényl)-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl- [ACD/Index Name]
Uvangoletin
1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylpropan-1-one

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

AIDS345121 [DBID]
AIDS-345121 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 470.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 175.7±19.4 °C
Index of Refraction: 1.609
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 635.94
ACD/KOC (pH 5.5): 3509.76
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 212.67
ACD/KOC (pH 7.4): 1173.73
Polar Surface Area: 67 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 219.0±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-007 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):  40.65
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1148.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-013  atm-m3/mole
   Group Method:   3.97E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.600E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -10.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1710
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3951
   Biowin6 (MITI Non-Linear Model):   0.2617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1585
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 14.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  41.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.6138 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6986
      Log Koc:  3.844 

 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 = 1.363 (BCF = 23.06)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+009  hours   (4.747E+007 days)
    Half-Life from Model Lake : 1.243E+010  hours   (5.179E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       6.7e-005        1.25         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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