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ChemSpider 2D Image | MFCD00001109 | C18H24

MFCD00001109

  • Molecular FormulaC18H24
  • Average mass240.383 Da
  • Monoisotopic mass240.187805 Da
  • ChemSpider ID85975

More details:

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

1,2,3,4,5,6,7,8,9,10,11,12-Dodecahydrotriphenylen [German] [ACD/IUPAC Name]
1,2,3,4,5,6,7,8,9,10,11,12-Dodecahydrotriphenylene [ACD/IUPAC Name]
1,2,3,4,5,6,7,8,9,10,11,12-Dodécahydrotriphénylène [French] [ACD/IUPAC Name]
1610-39-5 [RN]
216-550-1 [EINECS]
dodecahydrotriphenylene
MFCD00001109
Triphenylene, 1,2,3,4,5,6,7,8,9,10,11,12-dodecahydro- [ACD/Index Name]
(4-Acetylphenyl)thiourea
[1610-39-5] [RN]
More...

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

2051002 [DBID]
106518_ALDRICH [DBID]
NSC26930 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2015 (estimated with error: 174) NIST Spectra mainlib_228356, replib_160062, replib_266069, replib_58829

    • Retention Index (Lee):

      386.36 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 1610395; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 363.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.5±0.8 kJ/mol
Flash Point: 174.3±15.1 °C
Index of Refraction: 1.581
Molar Refractivity: 76.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 56063.30
ACD/KOC (pH 5.5): 87233.99
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 56063.30
ACD/KOC (pH 7.4): 87233.99
Polar Surface Area: 0 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 229.9±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000174 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):  0.004921
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-003  atm-m3/mole
   Group Method:   1.69E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.510E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -0.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9611
   Biowin2 (Non-Linear Model)     :   0.9551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2188  (months      )
   Biowin4 (Primary Survey Model) :   3.0897  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2188
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6147
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7069
     BioHC Half-Life (days)     : 509.2460

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0232 Pa (0.000174 mm Hg)
  Log Koa (Koawin est  ): 8.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  0.000102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00465 
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.0081 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4691 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.41E+005
      Log Koc:  5.382 

 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 = 3.596 (BCF = 3944)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.954  hours
    Half-Life from Model Lake :      205.9  hours   (8.578 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0363          3.7          1000       
   Water     1.42            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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