ChemSpider 2D Image | 8-deoxygartanin | C23H24O5

8-deoxygartanin

  • Molecular FormulaC23H24O5
  • Average mass380.434 Da
  • Monoisotopic mass380.162384 Da
  • ChemSpider ID347836

More details:

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

1,3,5-Trihydroxy-2,4-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1,3,5-Trihydroxy-2,4-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one [ACD/IUPAC Name]
1,3,5-Trihydroxy-2,4-bis(3-méthyl-2-butén-1-yl)-9H-xanthén-9-one [French] [ACD/IUPAC Name]
33390-41-9 [RN]
8-deoxygartanin
9H-Xanthen-9-one, 1,3,5-trihydroxy-2,4-bis(3-methyl-2-buten-1-yl)- [ACD/Index Name]
1,3,5-Trihydroxy-2,4-bis(3-methyl-2-butenyl)-9H-xanthen-9-one
1,3,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
1,3,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)xanthen-9-one
125850-75-1 [RN]
More...

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

AIDS098107 [DBID]
AIDS-098107 [DBID]
NSC692944 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 207.2±23.6 °C
Index of Refraction: 1.637
Molar Refractivity: 107.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9058.80
ACD/KOC (pH 5.5): 23559.71
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 3895.01
ACD/KOC (pH 7.4): 10129.97
Polar Surface Area: 87 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 300.4±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-014  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.0002201
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.499E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -12.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1619
   Biowin2 (Non-Linear Model)     :   0.9638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0133
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1308
 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):  1.77E-009 Pa (1.33E-011 mm Hg)
  Log Koa (Koawin est  ): 20.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+003 
       Octanol/air (Koa) model:  1.35E+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 = 376.6320 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.447 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 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    :  2.535E+006
      Log Koc:  6.404 

 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 = 2.757 (BCF = 571.8)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.301E+011  hours   (1.375E+010 days)
    Half-Life from Model Lake : 3.601E+012  hours   (1.5E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.000895        0.218        1000       
   Water     1.7             900          1000       
   Soil      37              1.8e+003     1000       
   Sediment  61.3            8.1e+003     0          
     Persistence Time: 3.76e+003 hr

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