ChemSpider 2D Image | Xanthoxin | C15H22O3

Xanthoxin

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID4445403
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2Z,4E)-5-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methyl-2,4-pentadienal [German] [ACD/IUPAC Name]
(2Z,4E)-5-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methyl-2,4-pentadienal [ACD/IUPAC Name]
(2Z,4E)-5-[(1S,4S,6R)-4-Hydroxy-2,2,6-triméthyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-méthyl-2,4-pentadiénal [French] [ACD/IUPAC Name]
2,4-Pentadienal, 5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methyl-, (2Z,4E)- [ACD/Index Name]
Xanthoxin [Wiki]
(1S-(1α(2Z,4E),4α,6α))-5-(4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo(4.1.0)hept-1-yl)-3-methylpenta-2,4-dienal
(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methylpenta-2,4-dienal
26932-58-1 [RN]
2-cis,4-trans-Xanthoxin
キサントキシン [Japanese]

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

C13453 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 371.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.5±6.0 kJ/mol
Flash Point: 132.6±20.0 °C
Index of Refraction: 1.582
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.44
ACD/KOC (pH 5.5): 199.13
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.44
ACD/KOC (pH 7.4): 199.13
Polar Surface Area: 50 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 217.3±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-006  (Modified Grain method)
    Subcooled liquid VP: 7.7E-006 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):  567.8
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9207.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.207E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -9.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1726
   Biowin2 (Non-Linear Model)     :   0.3001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1832  (months      )
   Biowin4 (Primary Survey Model) :   3.3426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8163
   Biowin6 (MITI Non-Linear Model):   0.6554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9080
 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):  0.00103 Pa (7.7E-006 mm Hg)
  Log Koa (Koawin est  ): 11.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00292 
       Octanol/air (Koa) model:  0.0875 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0955 
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.2711 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.306 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.842400 E-17 cm3/molecule-sec
      Half-Life =     1.360 Days (at 7E11 mol/cm3)
      Half-Life =     32.650 Hrs
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.79
      Log Koc:  1.033 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.218E+013  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  2.855E+012  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.219 (BCF = 16.54)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.37E+007  hours   (1.821E+006 days)
    Half-Life from Model Lake : 4.767E+008  hours   (1.986E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.000137        2.42         1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.125           1.3e+004     0          
     Persistence Time: 2.36e+003 hr




                    

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