ChemSpider 2D Image | Acetyl cyclopentane | C7H12O

Acetyl cyclopentane

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID20953

More details:






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

1-Cyclopentylethanon [German] [ACD/IUPAC Name]
1-Cyclopentylethanone [ACD/IUPAC Name]
1-Cyclopentyl-ethanone
1-Cyclopentyléthanone [French] [ACD/IUPAC Name]
Acetyl cyclopentane
Cyclopentyl methyl ketone
Cyclopentylethanone
Ethanone, 1-cyclopentyl- [ACD/Index Name]
Ketone, cyclopentyl methyl
Ketone, cyclopentyl methyl (8CI)
More...

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

AN-584/40232679 [DBID]
CCRIS 4693 [DBID]
NSC 49209 [DBID]
NSC49209 [DBID]
ZINC01681283 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-31861]
    • Safety:

      20/21/22 Novochemy [NC-31861]
      20/21/36/37/39 Novochemy [NC-31861]
      22-36 Alfa Aesar H64744
      23-26-36-60 Alfa Aesar H64744
      GHS07; GHS09 Novochemy [NC-31861]
      H302-H319 Alfa Aesar H64744
      H304; H332 Novochemy [NC-31861]
      IRRITANT Matrix Scientific 062622
      P280-P264-P305+P351+P338-P301+P312-P337+P313-P501a Alfa Aesar H64744
      P309+P311; P211; P242 Novochemy [NC-31861]
      R22 Novochemy [NC-31861]
      Warning Alfa Aesar H64744
      Warning Novochemy [NC-31861]
  • Gas Chromatography
    • Retention Index (Kovats):

      896 (estimated with error: 57) NIST Spectra mainlib_114823, replib_46314
    • Retention Index (Normal Alkane):

      896 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6004600; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
    • Retention Index (Linear):

      933.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 6004600; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri
      1203 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C =>5C/min =>60C => 2.5C/min => 155C; CAS no: 6004600; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alasalvar, C.; Shahidi, F.; Cadwallader, K.R., Comparison of natural and roasted Turkish Tombul hazelnut (Corylus avellana L.) volatiles and flavor by DHA/GC/MS and descriptive sensory analysis, J. Agric. Food Chem., 51, 2003, 5067-5072.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 160.0±8.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 47.0±6.1 °C
Index of Refraction: 1.450
Molar Refractivity: 32.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.18
ACD/KOC (pH 5.5): 112.93
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.18
ACD/KOC (pH 7.4): 112.93
Polar Surface Area: 17 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 120.0±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  158.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5142
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-005  atm-m3/mole
   Group Method:   2.81E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -2.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7010
   Biowin2 (Non-Linear Model)     :   0.7237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9288  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5879
   Biowin6 (MITI Non-Linear Model):   0.7225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0760
 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):  429 Pa (3.22 mm Hg)
  Log Koa (Koawin est  ): 4.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-009 
       Octanol/air (Koa) model:  3.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-007 
       Mackay model           :  5.59E-007 
       Octanol/air (Koa) model:  2.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0544 E-12 cm3/molecule-sec
      Half-Life =     1.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.06E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.05
      Log Koc:  1.399 

 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 = 0.488 (BCF = 3.08)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.15  hours
    Half-Life from Model Lake :      341.3  hours   (14.22 days)

 Removal In Wastewater Treatment:
    Total removal:               3.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                1.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.41            28.3         1000       
   Water     37.4            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0909          3.24e+003    0          
     Persistence Time: 352 hr




                    

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