ChemSpider 2D Image | 2-Cyclopenten-1-one, 3-((3aS,8aR)-3a,8a-dihydro-4-hydroxy-6-methoxyfuro(2,3-b)benzofuran-5-yl)- | C16H14O5

2-Cyclopenten-1-one, 3-((3aS,8aR)-3a,8a-dihydro-4-hydroxy-6-methoxyfuro(2,3-b)benzofuran-5-yl)-

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID102711

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Cyclopenten-1-one, 3-((3aS,8aR)-3a,8a-dihydro-4-hydroxy-6-methoxyfuro(2,3-b)benzofuran-5-yl)-
2-Cyclopenten-1-one, 3-[(3aS,8aR)-3a,8a-dihydro-4-hydroxy-6-methoxyfuro[2,3-b]benzofuran-5-yl]- [ACD/Index Name]
3-[(3aS,8aR)-4-Hydroxy-6-methoxy-3a,8a-dihydrofuro[2,3-b][1]benzofuran-5-yl]-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
3-[(3aS,8aR)-4-Hydroxy-6-methoxy-3a,8a-dihydrofuro[2,3-b][1]benzofuran-5-yl]-2-cyclopenten-1-one [ACD/IUPAC Name]
3-[(3aS,8aR)-4-Hydroxy-6-méthoxy-3a,8a-dihydrofuro[2,3-b][1]benzofuran-5-yl]-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
3-[(3aS,8aR)-4-Hydroxy-6-methoxy-3a,8a-dihydrofuro[2,3-b][1]benzofuran-5-yl]cyclopent-2-en-1-one
2-Cyclopenten-1-one, 3-(3a,8a-dihydro-4-hydroxy-6-methoxyfuro(2,3-b)benzofuran-5-yl)-, (3aS-cis)-
52373-83-8 [RN]
53701-28-3 [RN]
aflatoxin D1

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

Density: 1.4±0.1 g/cm3
Boiling Point: 389.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 143.3±21.4 °C
Index of Refraction: 1.648
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.60
ACD/KOC (pH 5.5): 248.58
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 13.94
ACD/KOC (pH 7.4): 222.11
Polar Surface Area: 65 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 201.8±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-009  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  1095
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.392E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -12.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7050
   Biowin2 (Non-Linear Model)     :   0.7395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5037
   Biowin6 (MITI Non-Linear Model):   0.2596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0538
 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):  5.05E-005 Pa (3.79E-007 mm Hg)
  Log Koa (Koawin est  ): 14.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0594 
       Octanol/air (Koa) model:  104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.682 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 359.9369 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.396 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.337500 E-17 cm3/molecule-sec
      Half-Life =     0.059 Days (at 7E11 mol/cm3)
      Half-Life =      1.422 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.3
      Log Koc:  2.241 

 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 = 0.841 (BCF = 6.938)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.708E+011  hours   (7.117E+009 days)
    Half-Life from Model Lake : 1.863E+012  hours   (7.764E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       2.13e-007       0.475        1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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