ChemSpider 2D Image | Cyclopentanol, 2-(2-hexenyl)- | C11H20O

Cyclopentanol, 2-(2-hexenyl)-

  • Molecular FormulaC11H20O
  • Average mass168.276 Da
  • Monoisotopic mass168.151413 Da
  • ChemSpider ID4942575
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(2E)-2-Hexen-1-yl]cyclopentanol [ACD/IUPAC Name]
2-[(2E)-2-Hexen-1-yl]cyclopentanol [German] [ACD/IUPAC Name]
2-[(2E)-2-Hexén-1-yl]cyclopentanol [French] [ACD/IUPAC Name]
Cyclopentanol, 2-(2-hexenyl)-
Cyclopentanol, 2-[(2E)-2-hexen-1-yl]- [ACD/Index Name]
2-(2-Hexenyl)cyclopentanole
2-[(2E)-HEX-2-EN-1-YL]CYCLOPENTAN-1-OL
34686-67-4 [RN]
CYCLOPENTANOL,2-(2-HEXENYL)-
JASMONOL

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

Density: 0.9±0.1 g/cm3
Boiling Point: 246.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.2±6.0 kJ/mol
Flash Point: 100.6±11.0 °C
Index of Refraction: 1.487
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.45
ACD/KOC (pH 5.5): 936.49
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.45
ACD/KOC (pH 7.4): 936.49
Polar Surface Area: 20 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 182.9±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00206  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  114.3
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  231.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-005  atm-m3/mole
   Group Method:   6.58E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.991E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -3.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9346
   Biowin2 (Non-Linear Model)     :   0.9729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2856  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0035  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6177
   Biowin6 (MITI Non-Linear Model):   0.6195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2213
 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):  0.272 Pa (0.00204 mm Hg)
  Log Koa (Koawin est  ): 6.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  2.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000398 
       Mackay model           :  0.000882 
       Octanol/air (Koa) model:  0.00017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.7517 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  79.3517 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.789 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.618 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00064 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  162.5
      Log Koc:  2.211 

 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 = 2.229 (BCF = 169.6)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      116.7  hours   (4.865 days)
    Half-Life from Model Lake :       1382  hours   (57.6 days)

 Removal In Wastewater Treatment:
    Total removal:              22.09  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.55  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.227           1.33         1000       
   Water     27              208          1000       
   Soil      71.3            416          1000       
   Sediment  1.46            1.87e+003    0          
     Persistence Time: 280 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form