ChemSpider 2D Image | 2,5-Anhydro-1,6-dideoxy-2-[(3E)-8-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-2-methyl-1,3,5,7-octatetraen-1-yl]-4-C-methylhexitol | C23H30O6

2,5-Anhydro-1,6-dideoxy-2-[(3E)-8-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-2-methyl-1,3,5,7-octatetraen-1-yl]-4-C-methylhexitol

  • Molecular FormulaC23H30O6
  • Average mass402.481 Da
  • Monoisotopic mass402.204254 Da
  • ChemSpider ID4530591

  • Double-bond stereo - Double-bond stereo

More details:

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

2,5-Anhydro-1,6-dideoxy-2-[(3E)-8-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-2-methyl-1,3,5,7-octatetraen-1-yl]-4-C-methylhexitol [ACD/IUPAC Name]
2,5-Anhydro-1,6-didesoxy-2-[(3E)-8-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-2-methyl-1,3,5,7-octatetraen-1-yl]-4-C-methylhexitol [German] [ACD/IUPAC Name]
2,5-Anhydro-1,6-didésoxy-2-[(3E)-8-(4-méthoxy-5-méthyl-2-oxo-2H-pyran-6-yl)-2-méthyl-1,3,5,7-octatétraén-1-yl]-4-C-méthylhexitol [French] [ACD/IUPAC Name]
Hept-5-enitol, 1,4-anhydro-5,6,7-trideoxy-6-[(1E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-1,3,5-hexatrien-1-yl]-1,2,4-tri-C-methyl- [ACD/Index Name]
2H-Pyran-2-one, 4-methoxy-5-methyl-6-[7-methyl-8- (tetrahydro-3,4-dihydroxy-2,4, 5-trimethyl-2-furanyl)-1,3,5,7-octatetraenyl]-, [2R-[2α(1E, 3E,5E,7E),3β,4α,5α]]-
2H-Pyran-2-one, 4-methoxy-5-methyl-6-[7-methyl-8- (tetrahydro-3,4-dihydroxy-2,4, 5-trimethyl-2-furyl)-1,3,5,7-octatetraenyl]-
2H-Pyran-2-one, 4-methoxy-5-methyl-6-[7-methyl-8-(tetrahydro-3, 4-dihydroxy-2,4,5-trimethyl-2-furanyl)-1,3,5,7-octatetraenyl]-
Citreoviridin
Citreoviridine

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

NSC159630 [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: 585.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 197.7±23.6 °C
Index of Refraction: 1.569
Molar Refractivity: 111.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.19
ACD/KOC (pH 5.5): 1293.66
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.19
ACD/KOC (pH 7.4): 1293.65
Polar Surface Area: 85 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 339.8±5.0 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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-014  (Modified Grain method)
    Subcooled liquid VP: 3.08E-012 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):  24.28
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.035E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -10.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1737
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1683  (months      )
   Biowin4 (Primary Survey Model) :   3.2991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2346
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0290
 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):  4.11E-010 Pa (3.08E-012 mm Hg)
  Log Koa (Koawin est  ): 12.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E+003 
       Octanol/air (Koa) model:  1.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 463.4372 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.617 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    54.675003 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     30.183 Min
   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    :  10
      Log Koc:  1.000 

 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 = 1.180 (BCF = 15.14)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+009  hours   (4.894E+007 days)
    Half-Life from Model Lake : 1.281E+010  hours   (5.339E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.00939         0.264        1000       
   Water     21.4            1.44e+003    1000       
   Soil      78.5            2.88e+003    1000       
   Sediment  0.164           1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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