tri(p-tolyl)amine C21H21N structure – Flashcards

Flashcard maker : Matthew Carle

Molecular Formula C21H21N
Average mass 287.398 Da
Density 1.1±0.1 g/cm3
Boiling Point 433.2±44.0 °C at 760 mmHg
Flash Point 191.1±25.3 °C
Molar Refractivity 94.6±0.3 cm3
Polarizability 37.5±0.5 10-24cm3
Surface Tension 43.3±3.0 dyne/cm
Molar Volume 269.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      114-118 °C (Literature) Alfa Aesar H64162
      114-118 °C LabNetwork LN00236809
    • Experimental Boiling Point:

      170 °C / 0.1 mmHg (527.2182 °C / 760 mmHg)
      LabNetwork LN00236809
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      117 °C TCI T2558
  • Miscellaneous
    • Safety:

      TBC SynQuest 3732-1-09
  • Gas Chromatography
    • Retention Index (Kovats):

      2429 (estimated with error: 83) NIST Spectra mainlib_327281

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

Density: 1.1±0.1 g/cm3
Boiling Point: 433.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 191.1±25.3 °C
Index of Refraction: 1.619
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34689.90
ACD/KOC (pH 5.5): 61867.28
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34689.90
ACD/KOC (pH 7.4): 61867.28
Polar Surface Area: 3 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 269.4±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) = 6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 400.88 (Adapted Stein & Brown method)
 Melting Pt (deg C): 140.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.34E-007 (Modified Grain method)
 Subcooled liquid VP: 7.91E-006 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): 0.02772
 log Kow used: 6.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.014881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.27E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.285E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.70 (KowWin est)
 Log Kaw used: -3.527 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.227
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5695
 Biowin2 (Non-Linear Model) : 0.1731
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0847 (months )
 Biowin4 (Primary Survey Model) : 2.9395 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0047
 Biowin6 (MITI Non-Linear Model): 0.0141
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.4992
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00105 Pa (7.91E-006 mm Hg)
 Log Koa (Koawin est ): 10.227
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00284 
 Octanol/air (Koa) model: 0.00414 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0932 
 Mackay model : 0.185 
 Octanol/air (Koa) model: 0.249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.640 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.156E+005
 Log Koc: 5.499 

 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 = 4.457 (BCF = 2.863e+004)
 log Kow used: 6.70 (estimated)

 Volatilization from Water:
 Henry LC: 7.27E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 138.3 hours (5.761 days)
 Half-Life from Model Lake : 1650 hours (68.77 days)

 Removal In Wastewater Treatment:
 Total removal: 93.66 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 92.88 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 0.0136 1.28 1000 
 Water 1.76 1.44e+003 1000 
 Soil 31.4 2.88e+003 1000 
 Sediment 66.8 1.3e+004 0 
 Persistence Time: 4.43e+003 hr


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