ChemSpider 2D Image | 4-Oxo-4-(tetrahydro-2-furanylmethoxy)butanoic acid | C9H14O5

4-Oxo-4-(tetrahydro-2-furanylmethoxy)butanoic acid

  • Molecular FormulaC9H14O5
  • Average mass202.204 Da
  • Monoisotopic mass202.084122 Da
  • ChemSpider ID572642

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

4-Oxo-4-(tetrahydro-2-furanylmethoxy)butanoic acid [ACD/IUPAC Name]
4-Oxo-4-(tetrahydro-2-furanylmethoxy)butansäure [German] [ACD/IUPAC Name]
4-Oxo-4-(tetrahydrofuran-2-ylmethoxy)butanoic acid
Acide 4-oxo-4-(tétrahydro-2-furanylméthoxy)butanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(tetrahydro-2-furanyl)methyl] ester [ACD/Index Name]
3-[(oxolan-2-ylmethyl)oxycarbonyl]propanoic acid
314767-53-8 [RN]
4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid
4-OXO-4-[(OXOLAN-2-YL)METHOXY]BUTANOIC ACID
MFCD00517725
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_005419 [DBID]
MLS000039762 [DBID]
SMR000039531 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 369.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±6.0 kJ/mol
    Flash Point: 147.7±15.8 °C
    Index of Refraction: 1.477
    Molar Refractivity: 46.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.23
    ACD/LogD (pH 5.5): -0.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.44
    ACD/LogD (pH 7.4): -2.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 165.0±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000135  (Modified Grain method)
    Subcooled liquid VP: 0.000639 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):  3.005e+004
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8448e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-012  atm-m3/mole
   Group Method:   1.25E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -9.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5508
   Biowin2 (Non-Linear Model)     :   0.8070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2485  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1608  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8568
   Biowin6 (MITI Non-Linear Model):   0.8839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6948
 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):  0.0852 Pa (0.000639 mm Hg)
  Log Koa (Koawin est  ): 10.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E-005 
       Octanol/air (Koa) model:  0.00998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00127 
       Mackay model           :  0.00281 
       Octanol/air (Koa) model:  0.444 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9969 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00204 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.923E-001  L/mol-sec
  Kb Half-Life at pH 8:      41.724  days   
  Kb Half-Life at pH 7:       1.142  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.166E+008  hours   (1.319E+007 days)
    Half-Life from Model Lake : 3.453E+009  hours   (1.439E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.05e-005       11.2         1000       
   Water     36.8            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr

    Click to predict properties on the Chemicalize site


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