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Search term: 10167287 (Found by CSID)
ChemSpider 2D Image | chaetopyranin | C19H24O4

chaetopyranin

  • Molecular FormulaC19H24O4
  • Average mass316.392 Da
  • Monoisotopic mass316.167450 Da
  • ChemSpider ID10167287

  • Double-bond stereo - Double-bond stereo

More details:

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2H-1-Benzopyran-5-carboxaldehyde, 3,4-dihydro-6-hydroxy-2-[(1E)-3-hydroxy-1-buten-1-yl]-7-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
6-Hydroxy-2-[(1E)-3-hydroxy-1-buten-1-yl]-7-(3-methyl-2-buten-1-yl)-5-chromancarbaldehyd [German] [ACD/IUPAC Name]
6-Hydroxy-2-[(1E)-3-hydroxy-1-buten-1-yl]-7-(3-methyl-2-buten-1-yl)-5-chromanecarbaldehyde [ACD/IUPAC Name]
6-Hydroxy-2-[(1E)-3-hydroxy-1-butén-1-yl]-7-(3-méthyl-2-butén-1-yl)-5-chromanecarbaldéhyde [French] [ACD/IUPAC Name]
chaetopyranin
(E)-6-Hydroxy-2-(3-hydroxybut-1-enyl)-7-(3-methylbut-2-enyl)-chroman-5-carbaldehyde
6-hydroxy-2-[(1E)-3-hydroxybut-1-en-1-yl]-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-chromene-5-carbaldehyde
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462796/
  • Miscellaneous

    • Chemical Class:

      A chromenol that is 3,4-dihydro-2<element>H</element>-chromene substituted by a hydroxy group at position 6, a 3-hydroxybut-1-en-1-yl at position 2, a formyl group at position 5 and a prenyl group at position 7. Isolated from <ital>Chaetomium globosum</ital>, it exhibits radical scavenging and cytotoxic activity towards several tumour cell lines. ChEBI CHEBI:68788
      A chromenol that is 3,4-dihydro-2H-chromene substituted by a hydroxy group at position 6, a 3-hydroxybut-1-en-1-yl at position 2, a formyl group at position 5 and a prenyl group at position 7. Isolat ed from Chaetomium globosum, it exhibits radical scavenging and cytotoxic activity towards several tumour cell lines. ChEBI CHEBI:68788
      A chromenol that is 3,4-dihydro-2H-chromene substituted by a hydroxy group at position 6, a 3-hydroxybut-1-en-1-yl at position 2, a formyl group at position 5 and a prenyl group at; position 7. Isol ated from Chaetomium globosum, it exhibits radical scavenging and cytotoxic activity towards several tumour cell lines. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68788

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 167.2±22.2 °C
Index of Refraction: 1.631
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 786.35
ACD/KOC (pH 5.5): 4113.99
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 776.24
ACD/KOC (pH 7.4): 4061.09
Polar Surface Area: 67 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 263.4±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-011  (Modified Grain method)
    Subcooled liquid VP: 4.01E-009 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):  2.41
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.505E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -9.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3973
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5308  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5010
   Biowin6 (MITI Non-Linear Model):   0.2636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3054
 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):  5.35E-007 Pa (4.01E-009 mm Hg)
  Log Koa (Koawin est  ): 14.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61 
       Octanol/air (Koa) model:  79.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.4711 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 216.0711 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.594 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    63.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1165
      Log Koc:  3.066 

 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 = 2.888 (BCF = 773.4)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.357E+007  hours   (1.816E+006 days)
    Half-Life from Model Lake : 4.754E+008  hours   (1.981E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.00691         0.351        1000       
   Water     6.86            900          1000       
   Soil      49.3            1.8e+003     1000       
   Sediment  43.9            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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