ChemSpider 2D Image | Chlorocyclopentane | C5H9Cl

Chlorocyclopentane

  • Molecular FormulaC5H9Cl
  • Average mass104.578 Da
  • Monoisotopic mass104.039276 Da
  • ChemSpider ID63437

More details:






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

Chlorcyclopentan [German] [ACD/IUPAC Name]
Chlorocyclopentane [ACD/IUPAC Name]
Chlorocyclopentane [French] [ACD/IUPAC Name]
Cyclopentane, chloro- [ACD/Index Name]
[930-28-9]
10314-98-4 [RN]
213-212-5 [EINECS]
930-28-9 [RN]
Chloroclopentane
Chlorocyclopentante
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

155136_ALDRICH [DBID]
24190_FLUKA [DBID]
AI3-23449 [DBID]
MFCD00001360 [DBID]
NSC16930 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      766 (estimated with error: 72) NIST Spectra mainlib_162105, replib_107353, replib_1305
      804 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 930289; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      760 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 930289; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      804 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 930289; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri
      758 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 930289; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Reciprocally Unambiguous Conformity Between GC Retention Indices and Boiling Points within Two- and Multidimensional Taxonomic Groups of Organic Compounds, J. Hi. Res. Chromatogr., 21(10), 1998, 565-568, In original 565-568.) NIST Spectra nist ri
      767.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 930289; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      782.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 930289; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
    • Retention Index (Linear):

      762 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 930289; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) 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: 114.0±0.0 °C at 760 mmHg
Vapour Pressure: 24.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 15.0±0.0 °C
Index of Refraction: 1.449
Molar Refractivity: 28.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.02
ACD/KOC (pH 5.5): 794.33
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.02
ACD/KOC (pH 7.4): 794.33
Polar Surface Area: 0 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 27.0±5.0 dyne/cm
Molar Volume: 104.2±5.0 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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  20.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  114 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  404.9
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1347.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-002  atm-m3/mole
   Group Method:   3.38E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.933E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -0.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5864
   Biowin2 (Non-Linear Model)     :   0.4184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7949  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4935
   Biowin6 (MITI Non-Linear Model):   0.4217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3808
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.55E+003 Pa (19.1 mm Hg)
  Log Koa (Koawin est  ): 3.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-009 
       Octanol/air (Koa) model:  3.97E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.25E-008 
       Mackay model           :  9.42E-008 
       Octanol/air (Koa) model:  3.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0519 E-12 cm3/molecule-sec
      Half-Life =     3.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.84E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.838E-015  L/mol-sec
  Kb Half-Life at pH 8: 1.195E+013  years  
  Kb Half-Life at pH 7: 1.195E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.506 (BCF = 32.07)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.0112 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.097  hours
    Half-Life from Model Lake :      97.72  hours   (4.072 days)

 Removal In Wastewater Treatment:
    Total removal:              81.71  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.45  percent
    Total to Air:               79.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       27.5            84.1         1000       
   Water     40.6            360          1000       
   Soil      31.3            720          1000       
   Sediment  0.535           3.24e+003    0          
     Persistence Time: 154 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  20.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  114 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  404.9
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1347.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-002  atm-m3/mole
   Group Method:   3.38E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.933E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -0.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5864
   Biowin2 (Non-Linear Model)     :   0.4184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7949  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4935
   Biowin6 (MITI Non-Linear Model):   0.4217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3808
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.55E+003 Pa (19.1 mm Hg)
  Log Koa (Koawin est  ): 3.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-009 
       Octanol/air (Koa) model:  3.97E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.25E-008 
       Mackay model           :  9.42E-008 
       Octanol/air (Koa) model:  3.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0519 E-12 cm3/molecule-sec
      Half-Life =     3.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.84E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.838E-015  L/mol-sec
  Kb Half-Life at pH 8: 1.195E+013  years  
  Kb Half-Life at pH 7: 1.195E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.506 (BCF = 32.07)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.0112 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.097  hours
    Half-Life from Model Lake :      97.72  hours   (4.072 days)

 Removal In Wastewater Treatment:
    Total removal:              81.71  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.45  percent
    Total to Air:               79.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       27.5            84.1         1000       
   Water     40.6            360          1000       
   Soil      31.3            720          1000       
   Sediment  0.535           3.24e+003    0          
     Persistence Time: 154 hr




                    

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