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

cis-1,2-Diethylcyclopentane

  • Molecular FormulaC9H18
  • Average mass126.239 Da
  • Monoisotopic mass126.140854 Da
  • ChemSpider ID10179214

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2S)-1,2-Diethylcyclopentan [German] [ACD/IUPAC Name]
(1R,2S)-1,2-Diethylcyclopentane [ACD/IUPAC Name]
(1R,2S)-1,2-Diéthylcyclopentane [French] [ACD/IUPAC Name]
cis-1,2-Diethylcyclopentane
Cyclopentane, 1,2-diethyl-, (1R,2S)- [ACD/Index Name]
Cyclopentane, 1,2-diethyl-, cis-
932-39-8 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 149.1±7.0 °C at 760 mmHg
Vapour Pressure: 5.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.0±0.8 kJ/mol
Flash Point: 30.9±11.7 °C
Index of Refraction: 1.423
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1359.53
ACD/KOC (pH 5.5): 6088.04
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1359.53
ACD/KOC (pH 7.4): 6088.04
Polar Surface Area: 0 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 163.9±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.949
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2106 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:   7.92E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.801E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  1.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6874
   Biowin2 (Non-Linear Model)     :   0.7714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9202  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5203
   Biowin6 (MITI Non-Linear Model):   0.5572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4478
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7495
     BioHC Half-Life (days)     :   5.6175

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  817 Pa (6.13 mm Hg)
  Log Koa (Koawin est  ): 3.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E-009 
       Octanol/air (Koa) model:  3.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-007 
       Mackay model           :  2.94E-007 
       Octanol/air (Koa) model:  2.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9662 E-12 cm3/molecule-sec
      Half-Life =     1.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.13E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  896.9
      Log Koc:  2.953 

 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 = 2.766 (BCF = 584.1)
       log Kow used: 4.50 (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:    33.55  percent
    Total to Air:               66.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.7            25.8         1000       
   Water     42.4            360          1000       
   Soil      26.8            720          1000       
   Sediment  16.2            3.24e+003    0          
     Persistence Time: 144 hr

Click to predict properties on the Chemicalize site


Advertisement