ChemSpider 2D Image | Karrikin 2 | C7H4O3

Karrikin 2

  • Molecular FormulaC7H4O3
  • Average mass136.105 Da
  • Monoisotopic mass136.016037 Da
  • ChemSpider ID9334452

More details:

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

2H-Furo[2,3-c]pyran-2-on [German] [ACD/IUPAC Name]
2H-Furo[2,3-c]pyran-2-one [ACD/Index Name] [ACD/IUPAC Name]
2H-Furo[2,3-c]pyran-2-one [French] [ACD/Index Name] [ACD/IUPAC Name]
857054-03-6 [RN]
Karrikin 2
"2H-FURO[2,3-C]PYRAN-2-ONE"
"FURO[2,3-C]PYRAN-2-ONE"
845555-94-4 [RN]
furo[2,3-c]pyran-2-one
KAR2
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 456.3±28.0 °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: 195.8±18.6 °C
    Index of Refraction: 1.606
    Molar Refractivity: 33.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.31
    ACD/LogD (pH 5.5): -0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.27
    ACD/LogD (pH 7.4): -0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.27
    Polar Surface Area: 36 Å2
    Polarizability: 13.2±0.5 10-24cm3
    Surface Tension: 47.0±5.0 dyne/cm
    Molar Volume: 96.4±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00677  (Modified Grain method)
    Subcooled liquid VP: 0.00897 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):  1.213e+005
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1113e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.995E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -2.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5096
   Biowin2 (Non-Linear Model)     :   0.8489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0299  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8706  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6772
   Biowin6 (MITI Non-Linear Model):   0.7407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4566
 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):  1.2 Pa (0.00897 mm Hg)
  Log Koa (Koawin est  ): 2.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-006 
       Octanol/air (Koa) model:  4.27E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.06E-005 
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  3.41E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.9113 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000146 (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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.373  hours
    Half-Life from Model Lake :      189.2  hours   (7.882 days)

 Removal In Wastewater Treatment:
    Total removal:               6.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:                4.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.697           1.96         1000       
   Water     52.1            360          1000       
   Soil      47.1            720          1000       
   Sediment  0.096           3.24e+003    0          
     Persistence Time: 221 hr

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