ChemSpider 2D Image | Asperenone | C20H22O

Asperenone

  • Molecular FormulaC20H22O
  • Average mass278.388 Da
  • Monoisotopic mass278.167053 Da
  • ChemSpider ID4519876

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E,6E,8E,10E,12E)-8-Methyl-13-phenyl-4,6,8,10,12-tridecapentaen-3-on [German] [ACD/IUPAC Name]
(4E,6E,8E,10E,12E)-8-Méthyl-13-phényl-4,6,8,10,12-tridécapentaén-3-one [French] [ACD/IUPAC Name]
(4E,6E,8E,10E,12E)-8-Methyl-13-phenyl-4,6,8,10,12-tridecapentaen-3-one [ACD/IUPAC Name]
4,6,8,10,12-Tridecapentaen-3-one, 8-methyl-13-phenyl-, (4E,6E,8E,10E,12E)- [ACD/Index Name]
4,6,8,10,12-Tridecapentaen-3-one, 8-methyl-13-phenyl-, (all-E)-
Asperenone
(4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaen-3-one
(4E,6E,8E,10E,12E)-8-Methyl-13-phenyltrideca-4,6,8,10,12-pentaene-3-one
18810-05-4 [RN]
Asperenon
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  • Miscellaneous

    • Chemical Class:

      An enone that is (4<stereo>E</stereo>,6<stereo>E</stereo>,8<stereo>E</stereo>,10<stereo>E</stereo>,12<stereo>E</stereo>)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaene in which the two methylene hydro gens at position 3 have been replaced by an oxo group. Originally isolated from <ital>Aspergillus niger</ital>. ChEBI CHEBI:133813
      An enone that is (4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaene in which the two methylene hydro; gens at position 3 have been replaced by an oxo group. Originally isolated from Asp ergillus niger. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:133813
      An enone that is (4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaene in which the two methylene hydrogens at position 3 have been replaced by an oxo group. Originally isolated from Asper gillus niger. ChEBI CHEBI:133813
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 456.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 176.3±19.3 °C
Index of Refraction: 1.572
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1525.76
ACD/KOC (pH 5.5): 6612.07
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1525.76
ACD/KOC (pH 7.4): 6612.07
Polar Surface Area: 17 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 283.4±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-006  (Modified Grain method)
    Subcooled liquid VP: 1.78E-005 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):  0.09255
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057461 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-006  atm-m3/mole
   Group Method:   1.07E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -3.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7499
   Biowin2 (Non-Linear Model)     :   0.5991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1487
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6096
 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):  0.00237 Pa (1.78E-005 mm Hg)
  Log Koa (Koawin est  ): 9.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.00134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0437 
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.0968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.0451 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 303.5051 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.926 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.374 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.125000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     8.174999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   231.612 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   201.864 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.451E+004
      Log Koc:  4.810 

 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 = 4.031 (BCF = 1.075e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  9.13E+004  hours   (3804 days)
    Half-Life from Model Lake : 9.961E+005  hours   (4.151E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.00998         0.706        1000       
   Water     3.4             900          1000       
   Soil      36.7            1.8e+003     1000       
   Sediment  59.9            8.1e+003     0          
     Persistence Time: 2.75e+003 hr

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