ChemSpider 2D Image | (1E)-1-(1H-Inden-1-ylidene)-1H-indene | C18H12

(1E)-1-(1H-Inden-1-ylidene)-1H-indene

  • Molecular FormulaC18H12
  • Average mass228.288 Da
  • Monoisotopic mass228.093903 Da
  • ChemSpider ID9674390

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(1H-Inden-1-yliden)-1H-inden [German] [ACD/IUPAC Name]
(1E)-1-(1H-Inden-1-ylidene)-1H-indene [ACD/IUPAC Name]
(1E)-1-(1H-Indén-1-ylidène)-1H-indène [French] [ACD/IUPAC Name]
1H-Indene, 1-(1H-inden-1-ylidene)-, (1E)- [ACD/Index Name]
1H-INDENE, 1-(1H-INDEN-1-YLIDENE)-, (E)-
3,3'-biindenyl
biindenylidene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 397.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 62.2±0.8 kJ/mol
Flash Point: 213.3±10.3 °C
Index of Refraction: 1.720
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4288.51
ACD/KOC (pH 5.5): 13854.75
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4288.51
ACD/KOC (pH 7.4): 13854.75
Polar Surface Area: 0 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 186.6±3.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2082
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.876E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -3.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6389
   Biowin2 (Non-Linear Model)     :   0.4420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1235
   Biowin6 (MITI Non-Linear Model):   0.0479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2214
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.1394
     BioHC Half-Life (days)     : 137.8618

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 9.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.000845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.0633 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.3869 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.273 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1401.779907 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.177 Min
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.361E+005
      Log Koc:  5.373 

 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 = 3.965 (BCF = 9228)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      110.1  hours   (4.587 days)
    Half-Life from Model Lake :       1328  hours   (55.32 days)

 Removal In Wastewater Treatment:
    Total removal:              92.40  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000378        0.0192       1000       
   Water     3.84            900          1000       
   Soil      34.9            1.8e+003     1000       
   Sediment  61.3            8.1e+003     0          
     Persistence Time: 2.48e+003 hr

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