ChemSpider 2D Image | 1-Isopropylidene-1H-indene | C12H12

1-Isopropylidene-1H-indene

  • Molecular FormulaC12H12
  • Average mass156.224 Da
  • Monoisotopic mass156.093903 Da
  • ChemSpider ID106070

More details:






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

1H-Indene, 1-(1-methylethylidene)- [ACD/Index Name]
1-Isopropyliden-1H-inden [German] [ACD/IUPAC Name]
1-Isopropylidene-1H-indene [ACD/IUPAC Name]
1-Isopropylidène-1H-indène [French] [ACD/IUPAC Name]
252-054-1 [EINECS]
1-(1-methylethylidene)-1H-indene
34472-48-5 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 249.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.7±0.8 kJ/mol
Flash Point: 99.6±6.7 °C
Index of Refraction: 1.585
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 601.37
ACD/KOC (pH 5.5): 3395.56
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 601.37
ACD/KOC (pH 7.4): 3395.56
Polar Surface Area: 0 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 153.7±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0518  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.039
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -1.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6732
   Biowin2 (Non-Linear Model)     :   0.6879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8539  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2934
   Biowin6 (MITI Non-Linear Model):   0.1965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1482
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1208
     BioHC Half-Life (days)     :  13.2082

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.59 Pa (0.0494 mm Hg)
  Log Koa (Koawin est  ): 5.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-007 
       Octanol/air (Koa) model:  1.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.65E-005 
       Mackay model           :  3.64E-005 
       Octanol/air (Koa) model:  1.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.9955 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.394 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  4928.040039 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.335 Min
   Fraction sorbed to airborne particulates (phi): 2.64E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5022
      Log Koc:  3.701 

 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 = 2.859 (BCF = 722.7)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.00174 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.696  hours
    Half-Life from Model Lake :      123.3  hours   (5.138 days)

 Removal In Wastewater Treatment:
    Total removal:              72.46  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    54.89  percent
    Total to Air:               17.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000874        0.00555      1000       
   Water     14.8            360          1000       
   Soil      77.9            720          1000       
   Sediment  7.36            3.24e+003    0          
     Persistence Time: 437 hr




                    

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