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Search term: OPELWUSJOIBVJS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | spirobiindane | C17H16

spirobiindane

  • Molecular FormulaC17H16
  • Average mass220.309 Da
  • Monoisotopic mass220.125198 Da
  • ChemSpider ID13733276

More details:

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

1,1′-spirobi(indane)
1,1'-Spirobi[1H-indene], 2,2',3,3'-tetrahydro- [ACD/Index Name]
1,1-Spirobiindan
2,2',3,3'-Tetrahydro-1,1'-spirobi[indene] [ACD/IUPAC Name]
2,2',3,3'-Tetrahydro-1,1'-spirobi[indene] [German] [ACD/IUPAC Name]
2,2',3,3'-Tétrahydro-1,1'-spirobi[indene] [French] [ACD/IUPAC Name]
7197-62-8 [RN]
spirobi(indane)
spirobiindane
1,1'-dispiroindane
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 338.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.9±0.8 kJ/mol
Flash Point: 167.7±13.1 °C
Index of Refraction: 1.646
Molar Refractivity: 70.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2587.71
ACD/KOC (pH 5.5): 9650.74
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2587.71
ACD/KOC (pH 7.4): 9650.74
Polar Surface Area: 0 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 194.3±5.0 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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000439 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):  0.7262
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.034E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -2.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5681
   Biowin2 (Non-Linear Model)     :   0.3343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2394  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1181
   Biowin6 (MITI Non-Linear Model):   0.0953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7452
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   4.5614
     BioHC Half-Life (days)     : 36426.4570

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0585 Pa (0.000439 mm Hg)
  Log Koa (Koawin est  ): 7.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E-005 
       Octanol/air (Koa) model:  8.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00185 
       Mackay model           :  0.00408 
       Octanol/air (Koa) model:  0.000708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9041 E-12 cm3/molecule-sec
      Half-Life =     0.718 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.231E+005
      Log Koc:  5.090 

 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 = 3.514 (BCF = 3269)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.0002 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.86  hours
    Half-Life from Model Lake :      188.4  hours   (7.849 days)

 Removal In Wastewater Treatment:
    Total removal:              88.05  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.69  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.535           17.2         1000       
   Water     6.35            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  38.3            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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