ChemSpider 2D Image | 2,6,10-Trimethyl-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene | C21H30

2,6,10-Trimethyl-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene

  • Molecular FormulaC21H30
  • Average mass282.463 Da
  • Monoisotopic mass282.234741 Da
  • ChemSpider ID9826833

More details:

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

2,6,10-Trimethyl-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylen [German] [ACD/IUPAC Name]
2,6,10-Trimethyl-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene [ACD/IUPAC Name]
2,6,10-Triméthyl-1,2,3,4,5,6,7,8,9,10,11,12-dodécahydrotriphénylène [French] [ACD/IUPAC Name]
Triphenylene, 1,2,3,4,5,6,7,8,9,10,11,12-dodecahydro-2,6,10-trimethyl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 387.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 61.2±0.8 kJ/mol
Flash Point: 190.4±15.1 °C
Index of Refraction: 1.538
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.75
ACD/LogD (pH 5.5): 7.63
ACD/BCF (pH 5.5): 367354.13
ACD/KOC (pH 5.5): 335012.59
ACD/LogD (pH 7.4): 7.63
ACD/BCF (pH 7.4): 367354.13
ACD/KOC (pH 7.4): 335012.59
Polar Surface Area: 0 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 289.9±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) =  9.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-006  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  0.0002431
       log Kow used: 9.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00085818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-002  atm-m3/mole
   Group Method:   8.29E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.277E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.14  (KowWin est)
  Log Kaw used:  -0.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9411
   Biowin2 (Non-Linear Model)     :   0.9213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1258  (months      )
   Biowin4 (Primary Survey Model) :   3.0290  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3646
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3750
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3633
     BioHC Half-Life (days)     :   2.3085

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00599 Pa (4.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000501 
       Octanol/air (Koa) model:  0.000774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0178 
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  0.0583 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5368 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+006
      Log Koc:  6.010 

 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 = 1.880 (BCF = 75.78)
       log Kow used: 9.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000829 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.902  hours
    Half-Life from Model Lake :      172.6  hours   (7.191 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0336          3.44         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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