ChemSpider 2D Image | 2,2'-Biadamantane | C20H30

2,2'-Biadamantane

  • Molecular FormulaC20H30
  • Average mass270.452 Da
  • Monoisotopic mass270.234741 Da
  • ChemSpider ID124820

More details:

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

(2,2')BIADAMANTANYL
2,2'-Bi(tricyclo[3.3.1.13,7]decan) [German] [ACD/IUPAC Name]
2,2'-Bi(tricyclo[3.3.1.13,7]decane) [ACD/IUPAC Name]
2,2'-Bi(tricyclo[3.3.1.13,7]décane) [French] [ACD/IUPAC Name]
2,2'-Biadamantane
2,2'-Bitricyclo[3.3.1.13,7]decane [ACD/Index Name]
29542-62-9 [RN]
MFCD00181028 [MDL number]
2-(2-adamantyl)adamantane
2-(adamantan-2-yl)adamantane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      2165 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 463 K; CAS no: 29542629; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Sarkisova, V.S.; Pimerzin, A.A., Gas chromatographic characteristics and boiling points of diadamantanes, Pet. Chem. USSR (Engl. Transl.), 45(1), 2005, 63-66, In original 56-59.) NIST Spectra nist ri
      2181 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 473 K; CAS no: 29542629; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Sarkisova, V.S.; Pimerzin, A.A., Gas chromatographic characteristics and boiling points of diadamantanes, Pet. Chem. USSR (Engl. Transl.), 45(1), 2005, 63-66, In original 56-59.) NIST Spectra nist ri
      2200 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 483 K; CAS no: 29542629; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Sarkisova, V.S.; Pimerzin, A.A., Gas chromatographic characteristics and boiling points of diadamantanes, Pet. Chem. USSR (Engl. Transl.), 45(1), 2005, 63-66, In original 56-59.) NIST Spectra nist ri
      2219 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 493 K; CAS no: 29542629; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Sarkisova, V.S.; Pimerzin, A.A., Gas chromatographic characteristics and boiling points of diadamantanes, Pet. Chem. USSR (Engl. Transl.), 45(1), 2005, 63-66, In original 56-59.) NIST Spectra nist ri
      2238 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 503 K; CAS no: 29542629; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Sarkisova, V.S.; Pimerzin, A.A., Gas chromatographic characteristics and boiling points of diadamantanes, Pet. Chem. USSR (Engl. Transl.), 45(1), 2005, 63-66, In original 56-59.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 371.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 59.5±0.8 kJ/mol
Flash Point: 160.1±12.3 °C
Index of Refraction: 1.567
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.61
ACD/LogD (pH 5.5): 6.78
ACD/BCF (pH 5.5): 83267.03
ACD/KOC (pH 5.5): 115785.56
ACD/LogD (pH 7.4): 6.78
ACD/BCF (pH 7.4): 83267.03
ACD/KOC (pH 7.4): 115785.56
Polar Surface Area: 0 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 252.5±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) =  7.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000125  (Modified Grain method)
    Subcooled liquid VP: 0.000613 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):  0.002599
       log Kow used: 7.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8589e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-001  atm-m3/mole
   Group Method:   3.08E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.712E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.39  (KowWin est)
  Log Kaw used:  0.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6188
   Biowin2 (Non-Linear Model)     :   0.3033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2292
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0305
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.8130
     BioHC Half-Life (days)     : 650.1083

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0817 Pa (0.000613 mm Hg)
  Log Koa (Koawin est  ): 6.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E-005 
       Octanol/air (Koa) model:  6.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00132 
       Mackay model           :  0.00293 
       Octanol/air (Koa) model:  5.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2313 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.097E+005
      Log Koc:  5.851 

 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 = 4.282 (BCF = 1.913e+004)
       log Kow used: 7.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.224 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.682  hours
    Half-Life from Model Lake :      156.3  hours   (6.51 days)

 Removal In Wastewater Treatment:
    Total removal:              94.83  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    88.35  percent
    Total to Air:                5.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0791          5.11         1000       
   Water     2               900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 2.99e+003 hr

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