ChemSpider 2D Image | MFCD00071565 | C5H6O3

MFCD00071565

  • Molecular FormulaC5H6O3
  • Average mass114.099 Da
  • Monoisotopic mass114.031693 Da
  • ChemSpider ID558620

More details:

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

2(5H)-Furanone, 4-methoxy- [ACD/Index Name]
4-Methoxy-2(5H)-furanon [German] [ACD/IUPAC Name]
4-Methoxy-2(5H)-furanone [ACD/IUPAC Name]
4-Méthoxy-2(5H)-furanone [French] [ACD/IUPAC Name]
4-methoxy-2,5-dihydrofuran-2-one
4-Methoxyfuran-2(5H)-one
69556-70-3 [RN]
MFCD00071565
[69556-70-3] [RN]
2(5H)-Furanone,4-methoxy-
More...

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

110228 [DBID]
360872_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02149451 [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: 305.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 120.4±20.0 °C
Index of Refraction: 1.465
Molar Refractivity: 26.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.19
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.82
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.82
Polar Surface Area: 36 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 33.8±5.0 dyne/cm
Molar Volume: 95.5±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) =  -1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.141  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9641e+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 :   4.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.117E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.23  (KowWin est)
  Log Kaw used:  -3.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5200
   Biowin2 (Non-Linear Model)     :   0.8848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0786  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9023  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7442
   Biowin6 (MITI Non-Linear Model):   0.8647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4776
 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):  17.5 Pa (0.131 mm Hg)
  Log Koa (Koawin est  ): 2.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-007 
       Octanol/air (Koa) model:  7.91E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-006 
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  6.33E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3255 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.106 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 9.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.215
      Log Koc:  0.085 

 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: -1.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        141  hours   (5.875 days)
    Half-Life from Model Lake :       1628  hours   (67.82 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.435           2.72         1000       
   Water     48.7            360          1000       
   Soil      50.8            720          1000       
   Sediment  0.0891          3.24e+003    0          
     Persistence Time: 326 hr

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