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ChemSpider 2D Image | Imperatorin | C16H14O4

Imperatorin

  • Molecular FormulaC16H14O4
  • Average mass270.280 Da
  • Monoisotopic mass270.089203 Da
  • ChemSpider ID9797

More details:

Featured data source
The Merck Index Online

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

207-581-1 [EINECS]
482-44-0 [RN]
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-buten-1-yl)oxy]- [ACD/Index Name]
8-Isopentenyloxypsoralene
9-(3-methylbut-2-enyloxy)-7H-furo[3,2-g]chromen-7-one
9-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
9-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g]chromen-7-on [ACD/IUPAC Name]
9-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
9-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
9-[(3-Méthyl-2-butén-1-yl)oxy]-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 402949 [DBID]
AI3-61725 [DBID]
AIDS071128 [DBID]
AIDS-071128 [DBID]
C09269 [DBID]
CCRIS 4346 [DBID]
DivK1c_006851 [DBID]
HSDB 3497 [DBID]
KBio1_001795 [DBID]
KBio2_001235 [DBID]
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  • Spectroscopy
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      98-100 °C Indofine [19-226] , [020519S] , [19-226] , [020519S]
      100-101 °C Indofine [19-226] , [020519S] , [19-226] , [020519S]
      102 °C FooDB FDB012752
      102 °C Parchem – fine & specialty chemicals 98884

    • Experimental Solubility:

      Soluble in ; Ethyl acetate:Methanol:Water (100:20:15) Indofine [020519S] , [19-226]
      Soluble in Chloroform Indofine [020519S] , [19-226]
  • Miscellaneous

    • Appearance:

      Off white powder Indofine [020519S] , [19-226]

    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Metabolite; Natural Compound Toxin, Toxin-Target Database T3D0838

    • Target Organs:

      Others TargetMol T2845

    • Chemical Class:

      A member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from <ital>Angelica dahurica</ital> and <ital>Angelica koreana</ital>, it acts as a acetylc holinesterase inhibitor. ChEBI CHEBI:5885
      A member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylc; holinesterase inhibitor. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5885
      A member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. ChEBI CHEBI:5885

    • Bio Activity:

      Others TargetMol T2845
  • Gas Chromatography

    • Retention Index (Kovats):

      2283 (estimated with error: 89) NIST Spectra mainlib_241720, replib_215758

    • Retention Index (Normal Alkane):

      2356 (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: 482440; 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: 1.2±0.1 g/cm3
Boiling Point: 448.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 224.9±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 142.21
ACD/KOC (pH 5.5): 1209.67
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 142.21
ACD/KOC (pH 7.4): 1209.67
Polar Surface Area: 49 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 217.5±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-007  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  7.782
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9937 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 :   1.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.444E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -5.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9250
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5405
   Biowin6 (MITI Non-Linear Model):   0.3557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5459
 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):  0.000373 Pa (2.8E-006 mm Hg)
  Log Koa (Koawin est  ): 9.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00804 
       Octanol/air (Koa) model:  0.000406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.225 
       Mackay model           :  0.391 
       Octanol/air (Koa) model:  0.0314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.4206 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6330
      Log Koc:  3.801 

 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 = 2.338 (BCF = 217.6)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7463  hours   (311 days)
    Half-Life from Model Lake : 8.156E+004  hours   (3398 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0179          0.414        1000       
   Water     17.1            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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