ChemSpider 2D Image | letestuianin A | C20H20O5

letestuianin A

  • Molecular FormulaC20H20O5
  • Average mass340.370 Da
  • Monoisotopic mass340.131073 Da
  • ChemSpider ID553746

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z,6E)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-4,6-heptadien-3-on [German] [ACD/IUPAC Name]
(4Z,6E)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-4,6-heptadien-3-one [ACD/IUPAC Name]
(4Z,6E)-5-Hydroxy-1-(4-hydroxy-3-méthoxyphényl)-7-(4-hydroxyphényl)-4,6-heptadién-3-one [French] [ACD/IUPAC Name]
(4Z,6E)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-4,6-dien-3-one
4,6-Heptadien-3-one, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-, (4Z,6E)- [ACD/Index Name]
5-Hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-7-(4-hydroxy-phenyl)-hepta-4,6-dien-3-one
letestuianin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 597.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 214.9±23.6 °C
Index of Refraction: 1.650
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.31
ACD/KOC (pH 5.5): 516.32
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 38.64
ACD/KOC (pH 7.4): 460.63
Polar Surface Area: 87 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 266.0±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-013  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  76.36
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.513E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -17.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1693
   Biowin2 (Non-Linear Model)     :   0.9702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3723
   Biowin6 (MITI Non-Linear Model):   0.1287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1475
 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):  4.63E-009 Pa (3.47E-011 mm Hg)
  Log Koa (Koawin est  ): 20.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  648 
       Octanol/air (Koa) model:  1.95E+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 = 244.8725 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 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    :  3801
      Log Koc:  3.580 

 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 = 1.597 (BCF = 39.5)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.674E+016  hours   (1.531E+015 days)
    Half-Life from Model Lake : 4.008E+017  hours   (1.67E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       8.53e-009       0.765        1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.281           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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