ChemSpider 2D Image | 1-(1-Hydroxy-2-propyn-1-yl)-1,2,3,4,5-cyclopentanepentayl | C8H7O

1-(1-Hydroxy-2-propyn-1-yl)-1,2,3,4,5-cyclopentanepentayl

  • Molecular FormulaC8H7O
  • Average mass119.141 Da
  • Monoisotopic mass119.049690 Da
  • ChemSpider ID9497361

More details:

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

1-(1-Hydroxy-2-propin-1-yl)-1,2,3,4,5-cyclopentanpentayl [German] [ACD/IUPAC Name]
1-(1-Hydroxy-2-propyn-1-yl)-1,2,3,4,5-cyclopentanepentayl [ACD/IUPAC Name]
1-(1-Hydroxy-2-propyn-1-yl)-1,2,3,4,5-cyclopentanepentayl [French] [ACD/IUPAC Name]
1,2,3,4,5-Cyclopentanepentayl, 1-(1-hydroxy-2-propyn-1-yl)- [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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0925  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9565
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9960.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.580E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -4.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8472
   Biowin2 (Non-Linear Model)     :   0.9140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0847  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7980  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5445
   Biowin6 (MITI Non-Linear Model):   0.6596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3624
 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):  11 Pa (0.0828 mm Hg)
  Log Koa (Koawin est  ): 6.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-007 
       Octanol/air (Koa) model:  3.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.82E-006 
       Mackay model           :  2.17E-005 
       Octanol/air (Koa) model:  2.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4196 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.992 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.9
      Log Koc:  1.413 

 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 = 0.666 (BCF = 4.638)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      610.9  hours   (25.45 days)
    Half-Life from Model Lake :       6758  hours   (281.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21            12           1000       
   Water     34.3            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0973          3.24e+003    0          
     Persistence Time: 409 hr

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