ChemSpider 2D Image | 2,2',6,6,6',6',9,9'-Octamethyl-8,8'-bi(tricyclo[5.4.0.0~2,9~]undecane) | C30H50

2,2',6,6,6',6',9,9'-Octamethyl-8,8'-bi(tricyclo[5.4.0.02,9]undecane)

  • Molecular FormulaC30H50
  • Average mass410.718 Da
  • Monoisotopic mass410.391266 Da
  • ChemSpider ID529824

More details:

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

2,2',6,6,6',6',9,9'-Octamethyl-8,8'-bi(tricyclo[5.4.0.02,9]undecan) [German] [ACD/IUPAC Name]
2,2',6,6,6',6',9,9'-Octamethyl-8,8'-bi(tricyclo[5.4.0.02,9]undecane) [ACD/IUPAC Name]
2,2',6,6,6',6',9,9'-Octaméthyl-8,8'-bi(tricyclo[5.4.0.02,9]undécane) [French] [ACD/IUPAC Name]
2,6,6,9,2',6',6',9'-Octamethyl-[8,8']bi[tricyclo[5.4.0.0(2,9)]undecyl]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 449.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 68.0±0.8 kJ/mol
Flash Point: 216.8±13.1 °C
Index of Refraction: 1.520
Molar Refractivity: 128.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 12.72
ACD/LogD (pH 5.5): 11.25
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.25
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 423.9±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) =  10.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-007  (Modified Grain method)
    Subcooled liquid VP: 1.18E-005 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):  7.378e-007
       log Kow used: 10.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.652e-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 :   3.82E+000  atm-m3/mole
   Group Method:   1.41E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.718E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.56  (KowWin est)
  Log Kaw used:  2.194  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5516
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0188  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3345  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1711
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7693
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   9.2086
     BioHC Half-Life (days)     : 1616410752.0000

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00157 Pa (1.18E-005 mm Hg)
  Log Koa (Koawin est  ): 8.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  5.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0644 
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.00454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6331 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.561E+007
      Log Koc:  7.980 

 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: 10.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.82 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.068  hours
    Half-Life from Model Lake :      192.5  hours   (8.021 days)

 Removal In Wastewater Treatment:
    Total removal:              94.05  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.038           10           1000       
   Water     0.745           4.32e+003    1000       
   Soil      39.7            8.64e+003    1000       
   Sediment  59.5            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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