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ChemSpider 2D Image | 1,3,5-Trihydroxy-4-prenylxanthone | C18H16O5

1,3,5-Trihydroxy-4-prenylxanthone

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID8511131

More details:

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

1,3,5-Trihydroxy-4-(3-methyl-2-buten-1-yl)-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1,3,5-Trihydroxy-4-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one [ACD/IUPAC Name]
1,3,5-Trihydroxy-4-(3-méthyl-2-butén-1-yl)-9H-xanthén-9-one [French] [ACD/IUPAC Name]
1,3,5-Trihydroxy-4-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
1,3,5-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one
1,3,5-Trihydroxy-4-prenylxanthone
53377-61-0 [RN]
9H-Xanthen-9-one, 1,3,5-trihydroxy-4-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
[53377-61-0] [RN]
1,3,5-TRIHYDROXY-4-(3-METHYLBUT-2-EN-1-YL)XANTHEN-9-ONE
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 550.7±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 204.3±23.3 °C
    Index of Refraction: 1.676
    Molar Refractivity: 84.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 292.92
    ACD/KOC (pH 5.5): 2003.22
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 57.44
    ACD/KOC (pH 7.4): 392.83
    Polar Surface Area: 87 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 224.7±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-012  (Modified Grain method)
    Subcooled liquid VP: 7.15E-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):  0.05785
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.342E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -13.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1397
   Biowin2 (Non-Linear Model)     :   0.9752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5227  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2728
   Biowin6 (MITI Non-Linear Model):   0.0797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1282
 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):  9.53E-008 Pa (7.15E-010 mm Hg)
  Log Koa (Koawin est  ): 18.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.5 
       Octanol/air (Koa) model:  2.09E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.5260 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.691 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.478E+005
      Log Koc:  5.170 

 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 = 2.720 (BCF = 524.7)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+012  hours   (4.431E+010 days)
    Half-Life from Model Lake :  1.16E+013  hours   (4.834E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       8.2e-006        0.372        1000       
   Water     5.29            900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  35.8            8.1e+003     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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