ChemSpider 2D Image | karrikinolide | C8H6O3

karrikinolide

  • Molecular FormulaC8H6O3
  • Average mass150.131 Da
  • Monoisotopic mass150.031693 Da
  • ChemSpider ID9643988

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2H-Furo[2,3-c]pyran-2-one, 3-methyl- [ACD/Index Name]
3-methyl-2H-furo(2,3-c)pyran-2-one
3-Methyl-2H-furo[2,3-c]pyran-2-on [German] [ACD/IUPAC Name]
3-Methyl-2H-furo[2,3-c]pyran-2-one [ACD/IUPAC Name]
3-Méthyl-2H-furo[2,3-c]pyran-2-one [French] [ACD/IUPAC Name]
857054-02-5 [RN]
karrikinolide
12673-86-8 [RN]
3-Methyl 2H-Furo[2,3-c]pyran-2-one
3-methylfuro[2,3-c]pyran-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 411.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 174.5±18.6 °C
    Index of Refraction: 1.582
    Molar Refractivity: 37.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.72
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 33.04
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 33.04
    Polar Surface Area: 36 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 43.0±5.0 dyne/cm
    Molar Volume: 112.8±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) =  0.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  285.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  54.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00222  (Modified Grain method)
        Subcooled liquid VP: 0.00418 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):  3.606e+004
           log Kow used: 0.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  58501 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Methacrylates
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.49E-004  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.216E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.38  (KowWin est)
      Log Kaw used:  -2.215  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  2.595
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5029
       Biowin2 (Non-Linear Model)     :   0.8215
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9989  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8503  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6297
       Biowin6 (MITI Non-Linear Model):   0.6537
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4505
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.557 Pa (0.00418 mm Hg)
      Log Koa (Koawin est  ): 2.595
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.38E-006 
           Octanol/air (Koa) model:  9.66E-011 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000194 
           Mackay model           :  0.00043 
           Octanol/air (Koa) model:  7.73E-009 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 139.7485 E-12 cm3/molecule-sec
          Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.918 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
          Half-Life =     0.211 Days (at 7E11 mol/cm3)
          Half-Life =      5.056 Hrs
       Fraction sorbed to airborne particulates (phi): 0.000312 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.000149 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      6.065  hours
        Half-Life from Model Lake :      168.9  hours   (7.038 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.64  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.66  percent
        Total to Air:                6.90  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.601           1.35         1000       
       Water     53.5            360          1000       
       Soil      45.8            720          1000       
       Sediment  0.1             3.24e+003    0          
         Persistence Time: 194 hr
    
    
    
    
                        

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