ChemSpider 2D Image | 1-Ethyl-2,4-cyclopentadiene-1,2,3,4-tetraide | C7H6

1-Ethyl-2,4-cyclopentadiene-1,2,3,4-tetraide

  • Molecular FormulaC7H6
  • Average mass90.125 Da
  • Monoisotopic mass90.049149 Da
  • ChemSpider ID3583688

  • Charge - Charge

More details:

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

1,3-Cyclopentadiene, 5-ethyl-, ion(4-) [ACD/Index Name]
1-Ethyl-2,4-cyclopentadien-1,2,3,4-tetraid [German] [ACD/IUPAC Name]
1-Ethyl-2,4-cyclopentadiene-1,2,3,4-tetraide [ACD/IUPAC Name]
1-Éthyl-2,4-cyclopentadiène-1,2,3,4-tétraide [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: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#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: 0 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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  110.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  27.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  70.15
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.875E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  0.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.8418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9911  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5190
   Biowin6 (MITI Non-Linear Model):   0.5600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5279
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4599
     BioHC Half-Life (days)     :   2.8837

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.47E+003 Pa (26 mm Hg)
  Log Koa (Koawin est  ): 2.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-010 
       Octanol/air (Koa) model:  7.74E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.13E-008 
       Mackay model           :  6.92E-008 
       Octanol/air (Koa) model:  6.2E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.8433 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 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): 5.02E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 1.736 (BCF = 54.41)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.112 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9953  hours   (59.72 min)
    Half-Life from Model Lake :      92.22  hours   (3.843 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.79  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.56  percent
    Total to Air:               94.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.9             0.579        1000       
   Water     82.6            360          1000       
   Soil      14.6            720          1000       
   Sediment  1.87            3.24e+003    0          
     Persistence Time: 74.5 hr

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