ChemSpider 2D Image | xenibellal | C19H26O4

xenibellal

  • Molecular FormulaC19H26O4
  • Average mass318.407 Da
  • Monoisotopic mass318.183105 Da
  • ChemSpider ID9453580

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S,4E,6S,9S)-6-[(2E,4E)-6-Hydroxy-6-methyl-1-oxo-2,4-heptadien-2-yl]-9-methyl-10-oxabicyclo[7.1.0]dec-4-en-4-carbaldehyd [German] [ACD/IUPAC Name]
(1S,4E,6S,9S)-6-[(2E,4E)-6-Hydroxy-6-methyl-1-oxo-2,4-heptadien-2-yl]-9-methyl-10-oxabicyclo[7.1.0]dec-4-ene-4-carbaldehyde [ACD/IUPAC Name]
(1S,4E,6S,9S)-6-[(2E,4E)-6-Hydroxy-6-méthyl-1-oxo-2,4-heptadién-2-yl]-9-méthyl-10-oxabicyclo[7.1.0]déc-4-ène-4-carbaldéhyde [French] [ACD/IUPAC Name]
10-Oxabicyclo[7.1.0]dec-5-ene-4-acetaldehyde, 6-formyl-α-[(2E)-4-hydroxy-4-methyl-2-penten-1-ylidene]-1-methyl-, (αE,1S,4S,5E,9S)- [ACD/Index Name]
xenibellal

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

Density: 1.1±0.1 g/cm3
Boiling Point: 498.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.2±6.0 kJ/mol
Flash Point: 175.1±22.2 °C
Index of Refraction: 1.567
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.33
ACD/KOC (pH 5.5): 158.74
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.33
ACD/KOC (pH 7.4): 158.74
Polar Surface Area: 67 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 277.2±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-009  (Modified Grain method)
    Subcooled liquid VP: 4.07E-008 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):  115.1
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14260 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.370E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -11.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4500
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1072  (months      )
   Biowin4 (Primary Survey Model) :   3.4650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8541
   Biowin6 (MITI Non-Linear Model):   0.5917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7785
 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):  5.43E-006 Pa (4.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.553 
       Octanol/air (Koa) model:  168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.9525 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.025400 E-17 cm3/molecule-sec
      Half-Life =     0.566 Days (at 7E11 mol/cm3)
      Half-Life =     13.580 Hrs
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.69
      Log Koc:  1.167 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.159E+001  L/mol-sec
  Ka Half-Life at pH 7:       6.919  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.491 (BCF = 30.97)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.129E+010  hours   (1.721E+009 days)
    Half-Life from Model Lake : 4.505E+011  hours   (1.877E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       3.39e-006       1.61         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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