ChemSpider 2D Image | Cyclobutanone | C4H6O

Cyclobutanone

  • Molecular FormulaC4H6O
  • Average mass70.090 Da
  • Monoisotopic mass70.041862 Da
  • ChemSpider ID13840

More details:






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

1191-95-3 [RN]
214-745-6 [EINECS]
6PF2SH405U
Cyclobutanon [German] [ACD/IUPAC Name]
Cyclobutanone [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Cyclobutanone [French] [ACD/Index Name] [ACD/IUPAC Name]
MFCD00001332 [MDL number]
UNII-6PF2SH405U
1-Oxocyclobutane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

28696_FLUKA [DBID]
AC1Q6EKI [DBID]
AGN-PC-0CQCCC [DBID]
AI3-37787 [DBID]
C96001_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 87632 [DBID]
NSC87632 [DBID]
OS-7558 [DBID]
PubChem Substance ID 24893177 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-30798]
      Colorless liquid Novochemy [NC-30798]
    • Safety:

      11 Alfa Aesar A13068
      20/21/36/37/39 Novochemy [NC-30798]
      3 Alfa Aesar A13068
      36/37/38 Novochemy [NC-30798]
      6.1 ChemBridge 4034698
      9-16-33-60 Alfa Aesar A13068
      Danger Alfa Aesar A13068
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13068
      GHS02 Biosynth W-108526
      GHS02; GHS07; GHS09 Novochemy [NC-30798]
      H225 Alfa Aesar A13068
      H226 Biosynth W-108526
      H302, H315, H319, H335. ChemBridge 4034698
      H332; H403 Novochemy [NC-30798]
      Highly Flammable/Keep Cold SynQuest 2217-1-X6, 67864
      IRRITANT Matrix Scientific 085758
      P210-P403 Alfa Aesar A13068
      P305+P351+P338; P376; P270 Novochemy [NC-30798]
      Warning ChemBridge 4034698
      Warning Biosynth W-108526
      Warning Novochemy [NC-30798]
      Xn Novochemy [NC-30798]
  • Gas Chromatography
    • Retention Index (Kovats):

      651 (estimated with error: 57) NIST Spectra mainlib_118863, replib_28070, replib_49322
    • Retention Index (Normal Alkane):

      639 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 75 C; CAS no: 1191953; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 1191953; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      641 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 1191953; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 90 C; CAS no: 1191953; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      642 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 105 C; CAS no: 1191953; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      645 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 1191953; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      647 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 1191953; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      633 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1191953; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 96.5±0.0 °C at 760 mmHg
Vapour Pressure: 43.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.6±3.0 kJ/mol
Flash Point: 10.0±0.0 °C
Index of Refraction: 1.463
Molar Refractivity: 18.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.37
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.53
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.53
Polar Surface Area: 17 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 67.5±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  45  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -50.9 deg C
    BP  (exp database):  99 deg C
    VP  (exp database):  4.30E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.02e+005
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4423e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-005  atm-m3/mole
   Group Method:   6.43E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.069E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -2.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7210
   Biowin2 (Non-Linear Model)     :   0.8264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0218  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6805
   Biowin6 (MITI Non-Linear Model):   0.8855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0842
 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):  5.73E+003 Pa (43 mm Hg)
  Log Koa (Koawin est  ): 3.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E-010 
       Octanol/air (Koa) model:  2.86E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-008 
       Mackay model           :  4.19E-008 
       Octanol/air (Koa) model:  2.29E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5024 E-12 cm3/molecule-sec
      Half-Life =     7.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.04E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.454
      Log Koc:  0.649 

 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 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      77.09  hours   (3.212 days)
    Half-Life from Model Lake :      911.1  hours   (37.96 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.97            295          1000       
   Water     44.6            360          1000       
   Soil      47.3            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 364 hr




                    

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