ChemSpider 2D Image | 1-Ethylcyclopentanol | C7H14O

1-Ethylcyclopentanol

  • Molecular FormulaC7H14O
  • Average mass114.186 Da
  • Monoisotopic mass114.104462 Da
  • ChemSpider ID120733

More details:

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

1462-96-0 [RN]
1-ethylcyclopentan-1-ol
1-Ethylcyclopentanol [ACD/IUPAC Name]
1-Ethylcyclopentanol [German] [ACD/IUPAC Name]
1-Éthylcyclopentanol [French] [ACD/IUPAC Name]
Cyclopentanol, 1-ethyl- [ACD/Index Name]
MFCD00019281 [MDL number]
[1462-96-0] [RN]
1-ethyl-1-cyclopentanol
cy5 acid

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

NSC102769 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 154.0±8.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.5±6.0 kJ/mol
Flash Point: 56.2±10.9 °C
Index of Refraction: 1.469
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.23
ACD/KOC (pH 5.5): 232.90
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.23
ACD/KOC (pH 7.4): 232.90
Polar Surface Area: 20 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 121.7±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.774  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5582
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-006  atm-m3/mole
   Group Method:   3.38E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.083E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -3.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5093
   Biowin2 (Non-Linear Model)     :   0.4168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5688
   Biowin6 (MITI Non-Linear Model):   0.7356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0318
 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):  92.1 Pa (0.691 mm Hg)
  Log Koa (Koawin est  ): 5.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E-008 
       Octanol/air (Koa) model:  1.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-006 
       Mackay model           :  2.6E-006 
       Octanol/air (Koa) model:  9.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2530 E-12 cm3/molecule-sec
      Half-Life =     0.950 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.89E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.81
      Log Koc:  1.108 

 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 = 0.910 (BCF = 8.127)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      186.2  hours   (7.758 days)
    Half-Life from Model Lake :       2121  hours   (88.37 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06            22.8         1000       
   Water     29.1            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 824 hr

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