ChemSpider 2D Image | 4,4'-Methylenebis(3-hydroxy-2(5H)-furanone) | C9H8O6

4,4'-Methylenebis(3-hydroxy-2(5H)-furanone)

  • Molecular FormulaC9H8O6
  • Average mass212.156 Da
  • Monoisotopic mass212.032089 Da
  • ChemSpider ID229161

More details:

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

2(5H)-Furanone, 4,4'-methylenebis[3-hydroxy- [ACD/Index Name]
4,4'-Methylenbis(3-hydroxy-2(5H)-furanon) [German] [ACD/IUPAC Name]
4,4'-Methylenebis(3-hydroxy-2(5H)-furanone) [ACD/IUPAC Name]
4,4'-Méthylènebis(3-hydroxy-2(5H)-furanone) [French] [ACD/IUPAC Name]
4,4'-METHANEDIYLBIS(3-HYDROXYFURAN-2(5H)-ONE)
6-Hydroxy-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-8(1H)-one [ACD/IUPAC Name]
949-33-7 [RN]
96740-78-2 [RN]

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

NCIOpen2_005975 [DBID]
NSC92931 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 657.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±6.0 kJ/mol
Flash Point: 271.8±25.0 °C
Index of Refraction: 1.691
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.68
ACD/LogD (pH 5.5): -1.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.04
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.93
Polar Surface Area: 93 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 101.6±3.0 dyne/cm
Molar Volume: 118.7±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) =  -2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-011  (Modified Grain method)
    Subcooled liquid VP: 9.09E-010 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: -2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.588E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.14  (KowWin est)
  Log Kaw used:  -5.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3124
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3307  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2585  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1796
   Biowin6 (MITI Non-Linear Model):   0.9853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2313
 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):  1.21E-007 Pa (9.09E-010 mm Hg)
  Log Koa (Koawin est  ): 3.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  1.57E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1268 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.602 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.118752 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.169 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -2.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.079E+004  hours   (1283 days)
    Half-Life from Model Lake :  3.36E+005  hours   (1.4E+004 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       0.0544          0.263        1000       
   Water     43.7            208          1000       
   Soil      56.2            416          1000       
   Sediment  0.0756          1.87e+003    0          
     Persistence Time: 234 hr

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