ChemSpider 2D Image | 1-Cyclopentyl-1-octanol | C13H26O

1-Cyclopentyl-1-octanol

  • Molecular FormulaC13H26O
  • Average mass198.345 Da
  • Monoisotopic mass198.198364 Da
  • ChemSpider ID2960929

More details:

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

1-Cyclopentyl-1-octanol [ACD/IUPAC Name]
1-Cyclopentyl-1-octanol [German] [ACD/IUPAC Name]
1-Cyclopentyl-1-octanol [French] [ACD/IUPAC Name]
1-cyclopentyloctan-1-ol
Cyclopentanemethanol, α-heptyl- [ACD/Index Name]
1-Cyclopentyl-octan-1-ol
305863-56-3 [RN]
MFCD01553726 [MDL number]
VS-09223

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 268.0±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±6.0 kJ/mol
    Flash Point: 120.1±8.6 °C
    Index of Refraction: 1.470
    Molar Refractivity: 61.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2459.03
    ACD/KOC (pH 5.5): 9304.76
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2459.03
    ACD/KOC (pH 7.4): 9304.76
    Polar Surface Area: 20 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 34.2±3.0 dyne/cm
    Molar Volume: 220.9±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000399  (Modified Grain method)
    Subcooled liquid VP: 0.000488 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.73
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-005  atm-m3/mole
   Group Method:   4.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -2.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9203
   Biowin2 (Non-Linear Model)     :   0.9591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2191  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6208
   Biowin6 (MITI Non-Linear Model):   0.7534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1210
 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):  0.0651 Pa (0.000488 mm Hg)
  Log Koa (Koawin est  ): 7.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E-005 
       Octanol/air (Koa) model:  1.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00367 
       Octanol/air (Koa) model:  0.00135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7218 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  552.7
      Log Koc:  2.742 

 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 = 3.151 (BCF = 1416)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.96  hours
    Half-Life from Model Lake :        314  hours   (13.08 days)

 Removal In Wastewater Treatment:
    Total removal:              77.89  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.75  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.869           10.4         1000       
   Water     16.9            360          1000       
   Soil      62.8            720          1000       
   Sediment  19.4            3.24e+003    0          
     Persistence Time: 552 hr

    Click to predict properties on the Chemicalize site


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