ChemSpider 2D Image | Triphenylmethane | C19H16

Triphenylmethane

  • Molecular FormulaC19H16
  • Average mass244.330 Da
  • Monoisotopic mass244.125198 Da
  • ChemSpider ID10169

More details:



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

1,1',1''-Methanetriyltribenzene [ACD/IUPAC Name]
1,1',1''-Méthanetriyltribenzène [French] [ACD/IUPAC Name]
1,1',1''-Methantriyltribenzol [German] [ACD/IUPAC Name]
1,1',1''-Methylidenetris[benzene]
519-73-3 [RN]
Benzene, 1,1',1''-methylidynetris- [ACD/Index Name]
Triphenylmethane [Wiki]
1,1',1"-methylidynetrisbenzene
1,1',1''-Methylidynetris[benzene]
1,1',1''-Methylidynetrisbenzene
More...

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

101303_ALDRICH [DBID]
93050_FLUKA [DBID]
AI3-02337 [DBID]
CCRIS 5194 [DBID]
NSC 4049 [DBID]
NSC4049 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light brown powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable; combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate skin and eyes Alfa Aesar A11710
      Irritant SynQuest 1600-1-X1, 59261
      S22,S24/25,S26,S36/37/39,S45 SynQuest 1600-1-X1, 59261
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      2076 (estimated with error: 55) NIST Spectra mainlib_228265, replib_61565, replib_22904
      1978 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 519733; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792.) NIST Spectra nist ri
    • Retention Index (Lee):

      327.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 300 C; Start time: 3 min; CAS no: 519733; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Schwarzbauer, J.; Franke, S.; Francke, W., Chlorinated di- and triphenylmethanes in sediments of the Mulde and Elbe rivers. Part IV of organic compounds as contaminants of the Elbe river and its tributaries, Fresenius J. Anal. Chem., 365, 1999, 529-536.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1997 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 4 0C/min -> 220 0C ^ 20 0C/min -> 280 0C; CAS no: 519733; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xie, J.; Sun, B.; Zheng, F.; Wang, S., Volatile flavor constituents in roasted pork of mini-pig, Food Chem., 109, 2008, 506-514.) NIST Spectra nist ri
    • Retention Index (Linear):

      1982 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 519733; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 360.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.2±0.8 kJ/mol
Flash Point: 160.3±16.4 °C
Index of Refraction: 1.603
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8663.09
ACD/KOC (pH 5.5): 22917.97
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8663.09
ACD/KOC (pH 7.4): 22917.97
Polar Surface Area: 0 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 232.7±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-005  (Modified Grain method)
    MP  (exp database):  94 deg C
    BP  (exp database):  359 deg C
    VP  (exp database):  5.58E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 2.69E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6639
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.378E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -2.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0702
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0987
   Biowin6 (MITI Non-Linear Model):   0.0785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0222
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4727
     BioHC Half-Life (days)     :  29.6987

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00359 Pa (2.69E-005 mm Hg)
  Log Koa (Koawin est  ): 8.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000836 
       Octanol/air (Koa) model:  3.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0293 
       Mackay model           :  0.0627 
       Octanol/air (Koa) model:  0.0029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8178 E-12 cm3/molecule-sec
      Half-Life =     0.676 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.046 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.445E+005
      Log Koc:  5.648 

 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 = 3.432 (BCF = 2706)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.24  hours   (1.052 days)
    Half-Life from Model Lake :      406.5  hours   (16.94 days)

 Removal In Wastewater Treatment:
    Total removal:              86.45  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.55  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.42            16.2         1000       
   Water     7.87            900          1000       
   Soil      52.7            1.8e+003     1000       
   Sediment  39              8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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