ChemSpider 2D Image | (5-Oxotetrahydro-2-furanyl)acetyl hydrogen carbonate | C7H8O6

(5-Oxotetrahydro-2-furanyl)acetyl hydrogen carbonate

  • Molecular FormulaC7H8O6
  • Average mass188.135 Da
  • Monoisotopic mass188.032089 Da
  • ChemSpider ID2308113

More details:

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

(5-Oxotetrahydro-2-furanyl)acetyl hydrogen carbonate [ACD/IUPAC Name]
(5-Oxotetrahydro-2-furanyl)acetylhydrogencarbonat [German] [ACD/IUPAC Name]
2(3H)-Furanone, 5-[2-(carboxyoxy)-2-oxoethyl]dihydro- [ACD/Index Name]
Hydrogénocarbonate de 2-(5-oxotétrahydro-2-furanyl)acétyle [French] [ACD/IUPAC Name]
2-Furanacetic acid, 2-carboxytetrahydro-5-oxo- [ACD/Index Name]
5-[2-(CARBOXYOXY)-2-OXOETHYL]OXOLAN-2-ONE
91912-46-8 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 431.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±6.0 kJ/mol
Flash Point: 183.8±20.0 °C
Index of Refraction: 1.495
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.70
ACD/LogD (pH 5.5): -4.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 128.4±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) =  -1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000108 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):  1e+006
       log Kow used: -1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters x 10

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.490E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.58  (KowWin est)
  Log Kaw used:  -7.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8322
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9236  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8053  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5975
   Biowin6 (MITI Non-Linear Model):   0.5778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8333
 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):  0.0144 Pa (0.000108 mm Hg)
  Log Koa (Koawin est  ): 5.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  2.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00747 
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  1.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0139 E-12 cm3/molecule-sec
      Half-Life =     2.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0119 (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: -1.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+006  hours   (4.59E+004 days)
    Half-Life from Model Lake : 1.202E+007  hours   (5.007E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0173          51.2         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

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