ChemSpider 2D Image | 2-Cyclopentenol | C5H8O

2-Cyclopentenol

  • Molecular FormulaC5H8O
  • Average mass84.116 Da
  • Monoisotopic mass84.057518 Da
  • ChemSpider ID190904

More details:

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

1-Cyclopenten-3-ol
221-725-0 [EINECS]
2-Cyclopenten-1-ol [ACD/Index Name] [ACD/IUPAC Name]
2-Cyclopenten-1-ol [German] [ACD/IUPAC Name]
2-Cyclopentén-1-ol [French] [ACD/IUPAC Name]
2-Cyclopentene-1-ol
2-Cyclopentenol
3212-60-0 [RN]
3-Hydroxycyclopentene
4-Cyclopentenol
More...

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

6E43R2P5FT [DBID]
UNII:6E43R2P5FT [DBID]
CCRIS 4693 [DBID]
NSC2499 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 136.5±19.0 °C at 760 mmHg
    Vapour Pressure: 3.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 43.6±6.0 kJ/mol
    Flash Point: 42.0±13.7 °C
    Index of Refraction: 1.526
    Molar Refractivity: 24.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.85
    ACD/KOC (pH 5.5): 54.10
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.85
    ACD/KOC (pH 7.4): 54.10
    Polar Surface Area: 20 Å2
    Polarizability: 9.6±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 79.0±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.657e+004
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71772 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.791E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -3.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8662
   Biowin2 (Non-Linear Model)     :   0.9494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1732  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8558  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6873
   Biowin6 (MITI Non-Linear Model):   0.8179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6212
 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):  275 Pa (2.06 mm Hg)
  Log Koa (Koawin est  ): 4.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-008 
       Octanol/air (Koa) model:  1.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.95E-007 
       Mackay model           :  8.74E-007 
       Octanol/air (Koa) model:  1.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5247 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.021 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 6.34E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.395
      Log Koc:  0.643 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      166.7  hours   (6.945 days)
    Half-Life from Model Lake :       1895  hours   (78.96 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.157           1.03         1000       
   Water     45              360          1000       
   Soil      54.8            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 343 hr

    Click to predict properties on the Chemicalize site


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