ChemSpider 2D Image | 1H-Inden-1-ylidene | C9H6

1H-Inden-1-ylidene

  • Molecular FormulaC9H6
  • Average mass114.144 Da
  • Monoisotopic mass114.046951 Da
  • ChemSpider ID4574202

More details:






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

1H-Inden-1-yliden [German] [ACD/IUPAC Name]
1H-Inden-1-ylidene [ACD/Index Name] [ACD/IUPAC Name]
1H-Indén-1-ylidène [French] [ACD/IUPAC Name]

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

CHEBI:33052 [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) =  3.25
    Log Kow (Exper. database match) =  2.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.876  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -1.8 deg C
    BP  (exp database):  182 deg C
    VP  (exp database):  1.10E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  332.4
       log Kow used: 2.92 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.028E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (exp database)
  Log Kaw used:  -1.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7469
   Biowin2 (Non-Linear Model)     :   0.8739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3561
   Biowin6 (MITI Non-Linear Model):   0.3977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1855
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3117
     BioHC Half-Life (days)     :   2.0499

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  147 Pa (1.1 mm Hg)
  Log Koa (Koawin est  ): 4.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-008 
       Octanol/air (Koa) model:  3.14E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-007 
       Mackay model           :  1.64E-006 
       Octanol/air (Koa) model:  2.51E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5529 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.085 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 1.548 (BCF = 35.35)
       log Kow used: 2.92 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00159 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.497  hours
    Half-Life from Model Lake :      106.7  hours   (4.446 days)

 Removal In Wastewater Treatment:
    Total removal:              41.77  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     3.85  percent
    Total to Air:               37.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.491           1.44         1000       
   Water     25.8            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.372           3.24e+003    0          
     Persistence Time: 258 hr




                    

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