ChemSpider 2D Image | 1,1-Diethylcyclopentane | C9H18

1,1-Diethylcyclopentane

  • Molecular FormulaC9H18
  • Average mass126.239 Da
  • Monoisotopic mass126.140854 Da
  • ChemSpider ID453841

More details:

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

1,1-Diethylcyclopentan [German] [ACD/IUPAC Name]
1,1-Diethylcyclopentane [ACD/IUPAC Name]
1,1-Diéthylcyclopentane [French] [ACD/IUPAC Name]
Cyclopentane, 1,1-diethyl- [ACD/Index Name]
2721-38-2 [RN]
diethylcyclopentane

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1199 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 2721382; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 4. Fractionation, characterization, and quantitation of volatiles from uncured and cured beef and chicken, J. Agric. Food Chem., 41(6), 1993, 939-945.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 150.5±0.0 °C at 760 mmHg
Vapour Pressure: 4.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.1±0.8 kJ/mol
Flash Point: 28.3±11.7 °C
Index of Refraction: 1.426
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1874.03
ACD/KOC (pH 5.5): 7660.38
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1874.03
ACD/KOC (pH 7.4): 7660.38
Polar Surface Area: 0 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 162.3±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.68
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-001  atm-m3/mole
   Group Method:   6.58E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.792E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  1.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5035
   Biowin2 (Non-Linear Model)     :   0.3759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5827
   Biowin6 (MITI Non-Linear Model):   0.7547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0854
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4584
     BioHC Half-Life (days)     :  28.7338

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.03E+003 Pa (7.76 mm Hg)
  Log Koa (Koawin est  ): 3.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-009 
       Octanol/air (Koa) model:  3.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-007 
       Mackay model           :  2.32E-007 
       Octanol/air (Koa) model:  2.79E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2496 E-12 cm3/molecule-sec
      Half-Life =     1.711 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  841.4
      Log Koc:  2.925 

 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 = 2.794 (BCF = 622.5)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.597 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.148  hours
    Half-Life from Model Lake :      106.7  hours   (4.447 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    34.91  percent
    Total to Air:               64.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.3            41.1         1000       
   Water     35.7            900          1000       
   Soil      20.7            1.8e+003     1000       
   Sediment  29.3            8.1e+003     0          
     Persistence Time: 217 hr

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