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ChemSpider 2D Image | 5-(2-Hydroxy-2-propanyl)-1,3-cyclopentadiene-1,2,3,4,5-pentaide | C8H7O

5-(2-Hydroxy-2-propanyl)-1,3-cyclopentadiene-1,2,3,4,5-pentaide

  • Molecular FormulaC8H7O
  • Average mass119.143 Da
  • Monoisotopic mass119.052429 Da
  • ChemSpider ID4301766

  • Charge - Charge

More details:

Date of deprecation: 11:59, Mar 28, 2024
Reason for deprecation: Deprecate record: unrealistic penta-anion

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

2,4-Cyclopentadiene-1-methanol, α,α-dimethyl-, ion(5-) [ACD/Index Name]
5-(2-Hydroxy-2-propanyl)-1,3-cyclopentadien-1,2,3,4,5-pentaid [German] [ACD/IUPAC Name]
5-(2-Hydroxy-2-propanyl)-1,3-cyclopentadiene-1,2,3,4,5-pentaide [ACD/IUPAC Name]
5-(2-Hydroxy-2-propanyl)-1,3-cyclopentadiène-1,2,3,4,5-pentaide [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 20 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.293  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5261
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5466.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.100E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -3.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5045
   Biowin2 (Non-Linear Model)     :   0.3827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4483
   Biowin6 (MITI Non-Linear Model):   0.3459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0881
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  34.8 Pa (0.261 mm Hg)
  Log Koa (Koawin est  ): 5.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-008 
       Octanol/air (Koa) model:  1.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-006 
       Mackay model           :  6.9E-006 
       Octanol/air (Koa) model:  1.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.8917 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.37
      Log Koc:  1.287 

 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 = 0.900 (BCF = 7.95)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      121.1  hours   (5.045 days)
    Half-Life from Model Lake :       1414  hours   (58.93 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0388          0.575        1000       
   Water     29.6            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 789 hr

Click to predict properties on the Chemicalize site


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