ChemSpider 2D Image | Euglobal Ia1 | C23H30O5

Euglobal Ia1

  • Molecular FormulaC23H30O5
  • Average mass386.481 Da
  • Monoisotopic mass386.209320 Da
  • ChemSpider ID390937

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(4aR,9R,9aR)-6,8-Dihydroxy-9-isobutyl-2-isopropyl-4a-methyl-2,4a,9,9a-tetrahydro-1H-xanthen-5,7-dicarbaldehyd [German] [ACD/IUPAC Name]
(4aR,9R,9aR)-6,8-Dihydroxy-9-isobutyl-2-isopropyl-4a-methyl-2,4a,9,9a-tetrahydro-1H-xanthene-5,7-dicarbaldehyde [ACD/IUPAC Name]
(4aR,9R,9aR)-6,8-Dihydroxy-9-isobutyl-2-isopropyl-4a-méthyl-2,4a,9,9a-tétrahydro-1H-xanthène-5,7-dicarbaldéhyde [French] [ACD/IUPAC Name]
1H-Xanthene-5,7-dicarboxaldehyde, 2,4a,9,9a-tetrahydro-6,8-dihydroxy-4a-methyl-2-(1-methylethyl)-9-(2-methylpropyl)-, (4aR,9R,9aR)- [ACD/Index Name]
Euglobal Ia1
Euglobal-Ia1
(8aR,9R,10aR)-1,3-dihydroxy-10a-methyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-2,4-dicarbaldehyde
77844-93-0 [RN]

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

C09927 [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: 420.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 131.5±22.2 °C
Index of Refraction: 1.583
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.53
ACD/LogD (pH 5.5): 6.93
ACD/BCF (pH 5.5): 91702.34
ACD/KOC (pH 5.5): 100708.59
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 758.42
ACD/KOC (pH 7.4): 832.91
Polar Surface Area: 84 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 330.6±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) =  8.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-012  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  0.0007043
       log Kow used: 8.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.274E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.55  (KowWin est)
  Log Kaw used:  -7.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3671
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1574  (months      )
   Biowin4 (Primary Survey Model) :   3.6179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7738
   Biowin6 (MITI Non-Linear Model):   0.5444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1134
 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):  4.59E-008 Pa (3.44E-010 mm Hg)
  Log Koa (Koawin est  ): 16.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.4 
       Octanol/air (Koa) model:  8.36E+003 
   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 = 315.3223 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.423 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  3.69E+004
      Log Koc:  4.567 

 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 = 2.686 (BCF = 485.8)
       log Kow used: 8.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.514E+006  hours   (1.881E+005 days)
    Half-Life from Model Lake : 4.924E+007  hours   (2.052E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00764         0.788        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.73e+003 hr

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