ChemSpider 2D Image | 3-Hydroxycyclobutanone | C4H6O2

3-Hydroxycyclobutanone

  • Molecular FormulaC4H6O2
  • Average mass86.089 Da
  • Monoisotopic mass86.036781 Da
  • ChemSpider ID11422166

More details:






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

3-Hydroxycyclobutanon [German] [ACD/IUPAC Name]
3-Hydroxycyclobutanone [ACD/IUPAC Name]
3-Hydroxycyclobutanone [French] [ACD/IUPAC Name]
Cyclobutanone, 3-hydroxy- [ACD/Index Name]
100058-61-5 [RN]
15932-93-1 [RN]
3-hydroxycyclobutan-1-one
3-HYDROXY-CYCLOBUTANON
Chemistry 8217
MFCD21604157 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 196.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.4±6.0 kJ/mol
Flash Point: 76.6±18.0 °C
Index of Refraction: 1.538
Molar Refractivity: 20.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.46
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.40
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.40
Polar Surface Area: 37 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 64.5±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) =  -1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.319  (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: -1.39 (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 :   1.06E-009  atm-m3/mole
   Group Method:   1.23E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.614E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.39  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8721
   Biowin2 (Non-Linear Model)     :   0.9206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1464  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8308  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7868
   Biowin6 (MITI Non-Linear Model):   0.9022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3764
 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):  37.7 Pa (0.283 mm Hg)
  Log Koa (Koawin est  ): 5.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-008 
       Octanol/air (Koa) model:  2.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.87E-006 
       Mackay model           :  6.36E-006 
       Octanol/air (Koa) model:  1.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0372 E-12 cm3/molecule-sec
      Half-Life =     1.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.62E-006 (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: -1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.417E+006  hours   (1.84E+005 days)
    Half-Life from Model Lake : 4.818E+007  hours   (2.008E+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       0.0029          31.9         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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