ChemSpider 2D Image | 3,3-Oxetanediyldimethanol | C5H10O3

3,3-Oxetanediyldimethanol

  • Molecular FormulaC5H10O3
  • Average mass118.131 Da
  • Monoisotopic mass118.062996 Da
  • ChemSpider ID461233

More details:

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

2754-18-9 [RN]
3,3-Bis(hydroxymethyl)oxetane
3,3-Oxetandiyldimethanol [German] [ACD/IUPAC Name]
3,3-Oxetanedimethanol [ACD/Index Name]
3,3-Oxetanediyldimethanol [ACD/IUPAC Name]
3,3-Oxétanediyldiméthanol [French] [ACD/IUPAC Name]
MFCD00463708 [MDL number]
Oxetane, 3,3-bis-(hydroxymethyl)
(Oxetane-3,3-diyl)dimethanol
(Oxetane-3,3-diyl)dimethanol, 2,2-Bis(hydroxymethyl)-1,3-epoxypropane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G52Q07446Y [DBID]
CCRIS 4693 [DBID]
UNII:G52Q07446Y [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: 237.7±5.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±6.0 kJ/mol
    Flash Point: 97.5±17.6 °C
    Index of Refraction: 1.482
    Molar Refractivity: 27.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.73
    ACD/LogD (pH 5.5): -1.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.59
    ACD/LogD (pH 7.4): -1.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.59
    Polar Surface Area: 50 Å2
    Polarizability: 11.0±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 97.6±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00386  (Modified Grain method)
    Subcooled liquid VP: 0.00541 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: -1.21 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-010  atm-m3/mole
   Group Method:   2.34E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.000E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -8.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4775
   Biowin2 (Non-Linear Model)     :   0.1700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0373  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7730  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8903
   Biowin6 (MITI Non-Linear Model):   0.9398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3221
 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):  0.721 Pa (0.00541 mm Hg)
  Log Koa (Koawin est  ): 7.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E-006 
       Octanol/air (Koa) model:  2.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00015 
       Mackay model           :  0.000333 
       Octanol/air (Koa) model:  0.000197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2461 E-12 cm3/molecule-sec
      Half-Life =     0.873 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.242E+006  hours   (1.768E+005 days)
    Half-Life from Model Lake : 4.628E+007  hours   (1.928E+006 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       0.00353         21           1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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