ChemSpider 2D Image | Oxetane | C3H6O

Oxetane

  • Molecular FormulaC3H6O
  • Average mass58.079 Da
  • Monoisotopic mass58.041866 Da
  • ChemSpider ID9994

More details:



Featured data source



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

1,3-epoxypropane
1,3-Propylene oxide
207-964-3 [EINECS]
503-30-0 [RN]
Cyclooxabutane
I279Q16FU6
MFCD00005167 [MDL number]
Oxacyclobutane
Oxetan [German] [ACD/IUPAC Name]
More...

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

92459_FLUKA [DBID]
AI3-52868 [DBID]
Caswell No. 713A [DBID]
CCRIS 4693 [DBID]
CCRIS 4707 [DBID]
CHEBI:30965 [DBID]
HSDB 173 [DBID]
HSDB 5492 [DBID]
NCGC00090837-01 [DBID]
NSC 30086 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      469 (estimated with error: 68) NIST Spectra mainlib_118713, replib_230374, replib_18949
      543 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 503300; Active phase: SE-30; Substrate: Chromosorb P (60-80 mesh); Data type: Kovats RI; Authors: Casteignau, G.; Halary, J.-L., No. 72 - Identification et dosage par chromatographie en phase gazeuse d'oxetannes disubstitues en 3 et de quelques autres ethers-oxydes, Bull. Soc. Chim. Fr., , 1972, 420-428.) NIST Spectra nist ri
      539 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 503300; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      544 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 503300; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      553 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 503300; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri
      542 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 503300; Active phase: Apieson L; Carrier gas: not specified; Substrate: not specified; Data type: Normal alkane RI; Authors: Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds, in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 49.0±0.0 °C at 760 mmHg
Vapour Pressure: 317.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.7±0.0 kJ/mol
Flash Point: -32.0±15.3 °C
Index of Refraction: 1.412
Molar Refractivity: 15.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.07
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.07
Polar Surface Area: 9 Å2
Polarizability: 6.1±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 62.0±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) =  0.45
    Log Kow (Exper. database match) =  -0.14
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  41.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -96.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  335  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -97 deg C
    BP  (exp database):  47.6 deg C
    VP  (exp database):  3.24E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.806e+005
       log Kow used: -0.14 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.974e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-005  atm-m3/mole
   Group Method:   7.39E-005  atm-m3/mole
   Exper Database: 2.48E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (exp database)
  Log Kaw used:  -2.994  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3725
   Biowin2 (Non-Linear Model)     :   0.2235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6000
   Biowin6 (MITI Non-Linear Model):   0.8102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2188
 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):  4.32E+004 Pa (324 mm Hg)
  Log Koa (Koawin est  ): 2.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-011 
       Octanol/air (Koa) model:  1.75E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.51E-009 
       Mackay model           :  5.56E-009 
       Octanol/air (Koa) model:  1.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4736 E-12 cm3/molecule-sec
      Half-Life =     2.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.03E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.647
      Log Koc:  0.423 

 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: -0.14 (expkow database)

 Volatilization from Water:
    Henry LC:  2.48E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      18.77  hours
    Half-Life from Model Lake :      268.7  hours   (11.19 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.75            24.9         1000       
   Water     47.7            360          1000       
   Soil      48.5            720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 305 hr




                    

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