ChemSpider 2D Image | Tetrahydro-1H-cyclopenta(c)furan-1,3(3aH)-dione | C7H8O3

Tetrahydro-1H-cyclopenta(c)furan-1,3(3aH)-dione

  • Molecular FormulaC7H8O3
  • Average mass140.137 Da
  • Monoisotopic mass140.047348 Da
  • ChemSpider ID89402

More details:

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

1H-Cyclopenta[c]furan-1,3(3aH)-dione, tetrahydro- [ACD/Index Name]
227-286-1 [EINECS]
5763-49-5 [RN]
Tetrahydro-1H-cyclopenta(c)furan-1,3(3aH)-dione
Tetrahydro-1H-cyclopenta[c]furan-1,3(3aH)-dion [German] [ACD/IUPAC Name]
tetrahydro-1H-cyclopenta[c]furan-1,3(3aH)-dione [ACD/IUPAC Name]
Tétrahydro-1H-cyclopenta[c]furane-1,3(3aH)-dione [French] [ACD/IUPAC Name]
(3A6AS)-TETRAHYDRO-1H-CYCLOPENTA[C]FURAN-1,3(3AH)-DIONE (3)
(3aR,6aS)-tetrahydro-1H-cyclopentacfuran-1,3(3aH)-dione
(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
More...

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

CCRIS 4693 [DBID]
NSC159314 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      84-86 ° / 0.5 mm (326.3577-329.5935 °C / 760 mmHg) Oakwood [033044]
      84-86 °C / 0.5 mm (326.3577-329.5935 °C / 760 mmHg) Oakwood [033044]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 289.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 140.4±15.9 °C
Index of Refraction: 1.514
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.54
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.54
Polar Surface Area: 43 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 107.0±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.188  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3061
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31458 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -3.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6808
   Biowin2 (Non-Linear Model)     :   0.7347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8895  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3793
   Biowin6 (MITI Non-Linear Model):   0.2555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5549
 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):  23.2 Pa (0.174 mm Hg)
  Log Koa (Koawin est  ): 4.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  1.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-006 
       Mackay model           :  1.03E-005 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4584 E-12 cm3/molecule-sec
      Half-Life =     3.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-006 (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 = 0.595 (BCF = 3.937)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      43.99  hours   (1.833 days)
    Half-Life from Model Lake :      579.2  hours   (24.13 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5               74.2         1000       
   Water     34.8            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0924          3.24e+003    0          
     Persistence Time: 390 hr

Click to predict properties on the Chemicalize site


Advertisement