ChemSpider 2D Image | 5,5'-(1,10-Decanediyl)bis(octahydro-1H-indene) | C28H50

5,5'-(1,10-Decanediyl)bis(octahydro-1H-indene)

  • Molecular FormulaC28H50
  • Average mass386.697 Da
  • Monoisotopic mass386.391266 Da
  • ChemSpider ID261494

More details:

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

1H-Indene, 5,5'-(1,10-decanediyl)bis[octahydro- [ACD/Index Name]
5,5'-(1,10-Decandiyl)bis(octahydro-1H-inden) [German] [ACD/IUPAC Name]
5,5'-(1,10-Decanediyl)bis(octahydro-1H-indene) [ACD/IUPAC Name]
5,5'-(1,10-Décanediyl)bis(octahydro-1H-indène) [French] [ACD/IUPAC Name]
1, 10-Di-5-[hexahydroindanyl]decane
1,10-Di(5'-hexahydroindanyl)decane
1,10-Di-5-(hexahydroindanyl)decane
1,10-Di-5-[hexahydroindanyl]decane
1H-Indene, 5,5'-(1,10-decanediyl)bis*octahydro-
5-(10-Octahydro-1H-inden-5-yldecyl)octahydro-1H-indene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC166268 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 484.1±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 72.1±0.8 kJ/mol
Flash Point: 230.0±13.1 °C
Index of Refraction: 1.490
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 13.22
ACD/LogD (pH 5.5): 11.71
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.71
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 427.0±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) =  11.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-007  (Modified Grain method)
    Subcooled liquid VP: 3.04E-006 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):  8.425e-008
       log Kow used: 11.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8671e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E+001  atm-m3/mole
   Group Method:   1.77E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.153E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.83  (KowWin est)
  Log Kaw used:  2.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5634
   Biowin2 (Non-Linear Model)     :   0.0771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3446  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3672
   Biowin6 (MITI Non-Linear Model):   0.0927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1075
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.5457
     BioHC Half-Life (days)     : 3512.9641

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000405 Pa (3.04E-006 mm Hg)
  Log Koa (Koawin est  ): 9.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0074 
       Octanol/air (Koa) model:  0.000366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.211 
       Mackay model           :  0.372 
       Octanol/air (Koa) model:  0.0284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4968 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.011E+008
      Log Koc:  8.005 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.83 (estimated)

 Volatilization from Water:
    Henry LC:  11.1 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.007  hours
    Half-Life from Model Lake :      186.8  hours   (7.783 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0769          5.77         1000       
   Water     1.88            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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