ChemSpider 2D Image | 1,5,6-Trihydroxy-3-methoxy-4-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one | C19H18O6

1,5,6-Trihydroxy-3-methoxy-4-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one

  • Molecular FormulaC19H18O6
  • Average mass342.343 Da
  • Monoisotopic mass342.110352 Da
  • ChemSpider ID8935022

More details:

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

1,5,6-Trihydroxy-3-methoxy-4-(3-methyl-2-buten-1-yl)-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1,5,6-Trihydroxy-3-methoxy-4-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one [ACD/IUPAC Name]
1,5,6-Trihydroxy-3-méthoxy-4-(3-méthyl-2-butén-1-yl)-9H-xanthén-9-one [French] [ACD/IUPAC Name]
9H-Xanthen-9-one, 1,5,6-trihydroxy-3-methoxy-4-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
1,5,6-trihydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
1,5,6-trihydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)xanthen-9-one
1,5,6-Trihydroxy-3-methoxy-4-prenylxanthone
197447-27-1 [RN]
9H-XANTHEN-9-ONE,1,5,6-TRIHYDROXY-3- METHOXY-4-(3-METHYL-2-BUTENYL)-
Dulxanthone A

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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 579.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 211.1±23.6 °C
Index of Refraction: 1.655
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 629.59
ACD/KOC (pH 5.5): 3393.23
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 31.13
ACD/KOC (pH 7.4): 167.75
Polar Surface Area: 96 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 248.7±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-012  (Modified Grain method)
    Subcooled liquid VP: 1.44E-010 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):  0.0327
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.543E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -14.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2573
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3709
   Biowin6 (MITI Non-Linear Model):   0.1100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3221
 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):  1.92E-008 Pa (1.44E-010 mm Hg)
  Log Koa (Koawin est  ): 20.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  156 
       Octanol/air (Koa) model:  4.25E+007 
   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 = 289.3556 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.615 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  1.074E+005
      Log Koc:  5.031 

 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 = 2.782 (BCF = 605.6)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.881E+013  hours   (7.836E+011 days)
    Half-Life from Model Lake : 2.052E+014  hours   (8.549E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       2.45e-006       0.372        1000       
   Water     4.88            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  38.3            8.1e+003     0          
     Persistence Time: 2.89e+003 hr

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