ChemSpider 2D Image | Auraptene | C19H22O3

Auraptene

  • Molecular FormulaC19H22O3
  • Average mass298.376 Da
  • Monoisotopic mass298.156891 Da
  • ChemSpider ID1267148

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-1-Benzopyran-2-one, 7-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-
2H-1-Benzopyran-2-one, 7-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)-
2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]- [ACD/Index Name]
495-02-3 [RN]
7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-2H-1-benzopyran-2-one
7-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-2H-chromen-2-one [ACD/IUPAC Name]
7-{[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]oxy}-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-{[(2E)-3,7-Diméthyl-2,6-octadièn-1-yl]oxy}-2H-chromén-2-one
7-{[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]oxy}-2H-chromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC711511 [DBID]
UPCMLD-DP061:001 [DBID]
ZINC01658901 [DBID]
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      2428 (estimated with error: 89) NIST Spectra mainlib_14267

    • Retention Index (Normal Alkane):

      2634 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; End time: 5 min; Start time: 1 min; CAS no: 495023; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Feger, W.; Brandauer, H.; Gabris, P.; Ziegler, H., Nonvolatiles of Commercial Lime and Grapefruit Oils Separated by High-Speed Countercurrent Chromatography, J. Agric. Food Chem., 54, 2006, 2242-2252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 455.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 195.4±23.3 °C
Index of Refraction: 1.549
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5092.75
ACD/KOC (pH 5.5): 15668.55
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5092.75
ACD/KOC (pH 7.4): 15668.55
Polar Surface Area: 36 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 276.5±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-007  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  2.465
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2096 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 :   3.15E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.978E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -1.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4323
   Biowin2 (Non-Linear Model)     :   0.3593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3625
   Biowin6 (MITI Non-Linear Model):   0.0995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0753
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 6.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  4.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  3.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 416.5459 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.488 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    90.860001 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.162 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2744
      Log Koc:  3.438 

 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 = 2.642 (BCF = 438.7)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000315 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.973  hours
    Half-Life from Model Lake :      199.1  hours   (8.296 days)

 Removal In Wastewater Treatment:
    Total removal:              52.19  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    45.15  percent
    Total to Air:                6.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0139          0.203        1000       
   Water     10.3            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.36            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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