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Search term: MF = 'C_{7}H_{9}O'
ChemSpider 2D Image | 2-(2-Hydroxyethyl)-2,4-cyclopentadien-1-yl | C7H9O

2-(2-Hydroxyethyl)-2,4-cyclopentadien-1-yl

  • Molecular FormulaC7H9O
  • Average mass109.146 Da
  • Monoisotopic mass109.065338 Da
  • ChemSpider ID4575457

More details:

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

2-(2-Hydroxyethyl)-2,4-cyclopentadien-1-yl [ACD/IUPAC Name]
2-(2-Hydroxyethyl)-2,4-cyclopentadien-1-yl [German] [ACD/IUPAC Name]
2-(2-Hydroxyéthyl)-2,4-cyclopentadién-1-yl [French] [ACD/IUPAC Name]
2,4-Cyclopentadien-1-yl, 2-(2-hydroxyethyl)- [ACD/Index Name]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.088  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9658
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-006  atm-m3/mole
   Group Method:   2.28E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -3.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8538
   Biowin2 (Non-Linear Model)     :   0.9284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1157  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8183  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6827
   Biowin6 (MITI Non-Linear Model):   0.8221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6802
 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):  10.5 Pa (0.0788 mm Hg)
  Log Koa (Koawin est  ): 5.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-007 
       Octanol/air (Koa) model:  8.41E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-005 
       Mackay model           :  2.28E-005 
       Octanol/air (Koa) model:  6.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.9075 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.66
      Log Koc:  1.195 

 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 = 0.708 (BCF = 5.101)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2696  hours   (112.3 days)
    Half-Life from Model Lake :  2.95E+004  hours   (1229 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0279          0.227        1000       
   Water     34.1            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 402 hr

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