ChemSpider 2D Image | 1-Cyclopropylethanone | C5H8O


  • Molecular FormulaC5H8O
  • Average mass84.116 Da
  • Monoisotopic mass84.057518 Da
  • ChemSpider ID12463

More details:

Featured data source

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

1-Cyclopropylethanon [German] [ACD/IUPAC Name]
1-Cyclopropylethanone [ACD/IUPAC Name]
1-Cyclopropyléthanone [French] [ACD/IUPAC Name]
Cyclopropyl methyl ketone
Ethanone, 1-cyclopropyl- [ACD/Index Name]
Ketone, cyclopropyl methyl (8CI)
144-90-1 [RN]

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

29960_FLUKA [DBID]
AI3-08707 [DBID]
AIDS017582 [DBID]
AIDS-017582 [DBID]
MFCD00001297 [DBID]
NSC 1940 [DBID]
NSC1940 [DBID]
ZINC01577097 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-22-36/37/38 Alfa Aesar A13540
      3 Alfa Aesar A13540
      9-16-23-26-36/37 Alfa Aesar A13540
      9-16-23-26-36/37-60 Alfa Aesar A13540
      Danger Alfa Aesar A13540
      Danger Biosynth W-104358
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13540
      DANGER: FLAMMABLE, POISON, irritates skin and eyes. Alfa Aesar A13540
      GHS02 Biosynth W-104358
      H225 Biosynth W-104358
      H225-H301-H315-H319-H335 Alfa Aesar A13540
      Highly Flammable/Toxic SynQuest 2217-1-X9, 74159
      Highly Flammable/Toxic/Irritant/Corrosive SynQuest 2217-1-X9
      P210 Biosynth W-104358
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A13540
      TOXIC, FLAMMABLE Matrix Scientific 067246
  • Gas Chromatography
    • Retention Index (Kovats):

      656 (estimated with error: 57) NIST Spectra mainlib_118795, replib_19330, replib_159169, replib_233339
    • Retention Index (Normal Alkane):

      704 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 765435; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      706 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 765435; 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
      730 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 765435; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) 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: 114.2±8.0 °C at 760 mmHg
Vapour Pressure: 20.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.1±0.0 kJ/mol
Flash Point: 21.1±0.0 °C
Index of Refraction: 1.458
Molar Refractivity: 23.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.35
ACD/KOC (pH 5.5): 43.14
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 43.14
Polar Surface Area: 17 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 84.5±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) =  0.56
    Log Kow (Exper. database match) =  0.49
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  99.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  27.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -68.3 deg C
    BP  (exp database):  111.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.898e+004
       log Kow used: 0.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-005  atm-m3/mole
   Group Method:   1.41E-005  atm-m3/mole
   Exper Database: 1.02E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.124E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (exp database)
  Log Kaw used:  -3.380  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7143
   Biowin2 (Non-Linear Model)     :   0.7960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9908  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6319
   Biowin6 (MITI Non-Linear Model):   0.7848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1640
 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):  3.4E+003 Pa (25.5 mm Hg)
  Log Koa (Koawin est  ): 3.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-010 
       Octanol/air (Koa) model:  1.82E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-008 
       Mackay model           :  7.06E-008 
       Octanol/air (Koa) model:  1.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3252 E-12 cm3/molecule-sec
      Half-Life =    32.886 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.12E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.363
      Log Koc:  0.867 

 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: 0.49 (expkow database)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      53.58  hours   (2.233 days)
    Half-Life from Model Lake :      661.4  hours   (27.56 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.34            789          1000       
   Water     43.5            360          1000       
   Soil      47              720          1000       
   Sediment  0.082           3.24e+003    0          
     Persistence Time: 365 hr


Click to predict properties on the Chemicalize site

Feedback Form