ChemSpider 2D Image | 2,4-Cyclopentadien-1-yl | C5H5

2,4-Cyclopentadien-1-yl

  • Molecular FormulaC5H5
  • Average mass65.093 Da
  • Monoisotopic mass65.039124 Da
  • ChemSpider ID121110

More details:






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

2,4-Cyclopentadien-1-yl [ACD/Index Name] [ACD/IUPAC Name]
2,4-Cyclopentadien-1-yl [German] [ACD/Index Name] [ACD/IUPAC Name]
2,4-Cyclopentadién-1-yl [French] [ACD/IUPAC Name]
2,4-cyclopentadien-1-yl radical
2143-53-5 [RN]
cyclopenta-2,4-dien-1-yl
cyclopenta-2,4-dien-1-yl radical
cyclopentadienyl radical

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

CHEBI:36769 [DBID]

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

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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  69.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -91.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  427  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -85 deg C
    BP  (exp database):  41 deg C
    VP  (exp database):  4.35E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  470.6
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1906.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-002  atm-m3/mole
   Group Method:   7.92E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.892E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  0.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7161
   Biowin2 (Non-Linear Model)     :   0.8880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0531  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7524  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5600
   Biowin6 (MITI Non-Linear Model):   0.7247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4220
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5520
     BioHC Half-Life (days)     :   3.5643

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.8E+004 Pa (435 mm Hg)
  Log Koa (Koawin est  ): 1.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-011 
       Octanol/air (Koa) model:  1.68E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-009 
       Mackay model           :  4.14E-009 
       Octanol/air (Koa) model:  1.34E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.5978 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 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): 3E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.71
      Log Koc:  1.953 

 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 = 1.036 (BCF = 10.86)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00792 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.8897  hours   (53.38 min)
    Half-Life from Model Lake :      77.88  hours   (3.245 days)

 Removal In Wastewater Treatment:
    Total removal:              75.85  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.10  percent
    Total to Air:               74.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.789           0.582        1000       
   Water     74.6            360          1000       
   Soil      24.2            720          1000       
   Sediment  0.358           3.24e+003    0          
     Persistence Time: 84.1 hr




                    

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