ChemSpider 2D Image | trichoflectin | C17H14O5

trichoflectin

  • Molecular FormulaC17H14O5
  • Average mass298.290 Da
  • Monoisotopic mass298.084137 Da
  • ChemSpider ID4946325
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(6aS)-9-Acetyl-6a-methyl-3-[(1E)-1-propen-1-yl]-6H-furo[2,3-h]isochromen-6,8(6aH)-dion [German] [ACD/IUPAC Name]
(6aS)-9-Acetyl-6a-methyl-3-[(1E)-1-propen-1-yl]-6H-furo[2,3-h]isochromene-6,8(6aH)-dione [ACD/IUPAC Name]
(6aS)-9-Acétyl-6a-méthyl-3-[(1E)-1-propén-1-yl]-6H-furo[2,3-h]isochromène-6,8(6aH)-dione [French] [ACD/IUPAC Name]
6H-Furo[2,3-h]-2-benzopyran-6,8(6aH)-dione, 9-acetyl-6a-methyl-3-[(1E)-1-propen-1-yl]-, (6aS)- [ACD/Index Name]
trichoflectin
(6AS)-9-ACETYL-6A-METHYL-3-[(1E)-PROP-1-EN-1-YL]-6H,6AH,8H-FURO[2,3-H]ISOCHROMENE-6,8-DIONE
(6AS)-9-ACETYL-6A-METHYL-3-[(1E)-PROP-1-EN-1-YL]FURO[2,3-H]ISOCHROMENE-6,8-DIONE
203257-87-8 [RN]
6H-FURO[2,3-H]-2-BENZOPYRAN-6,8(6AH)-DIONE,9-ACETYL-6A-METHYL-3-(1E)-1-PROPENYL-,(6AS)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 584.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 261.8±30.2 °C
Index of Refraction: 1.610
Molar Refractivity: 76.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.22
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.82
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.82
Polar Surface Area: 70 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 221.8±5.0 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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-009  (Modified Grain method)
    Subcooled liquid VP: 3.88E-007 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):  544
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  405.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.491E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -8.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2621
   Biowin2 (Non-Linear Model)     :   0.0389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5052
   Biowin6 (MITI Non-Linear Model):   0.1854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9737
 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):  5.17E-005 Pa (3.88E-007 mm Hg)
  Log Koa (Koawin est  ): 10.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.058 
       Octanol/air (Koa) model:  0.0091 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  0.421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.2761 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 263.7361 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.933 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.200 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.565750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.134500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   462.803 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   399.138 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.86
      Log Koc:  1.074 

 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 = 0.529 (BCF = 3.383)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.845E+007  hours   (1.602E+006 days)
    Half-Life from Model Lake : 4.194E+008  hours   (1.748E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00111         0.883        1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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