Triphenylamine C18H15N structure

Flashcard maker : Lily Taylor

C18H15N structure
Molecular Formula C18H15N
Average mass 245.318 Da
Density 1.1±0.1 g/cm3
Boiling Point 365.0±11.0 °C at 760 mmHg
Flash Point 157.3±16.2 °C
Molar Refractivity 80.1±0.3 cm3
Polarizability 31.8±0.5 10-24cm3
Surface Tension 47.2±3.0 dyne/cm
Molar Volume 220.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      127 °C TCI T0507
      125-129 °C Alfa Aesar
      127 °C Oxford University Chemical Safety Data (No longer updated) More details
      123-126 °C Merck Millipore 2115, 818386
      127 °C Jean-Claude Bradley Open Melting Point Dataset 15967, 19327, 8672
      125-129 °C Alfa Aesar A15939
      125-127 °C SynQuest 68313, 3H32-1-H6
      125-127 °C Oakwood 211897
      124-128 °C (Literature) LabNetwork LN00190757
    • Experimental Boiling Point:

      365 °C Alfa Aesar
      689 F (365 °C)
      NIOSH YK2680000
      347-348 °C Oxford University Chemical Safety Data (No longer updated) More details
      365 °C Alfa Aesar A15939
      347-348 °C SynQuest 68313, 3H32-1-H6
      347-348 °C (Literature) LabNetwork LN00190757
    • Experimental Ionization Potent:

      7.6 Ev NIOSH YK2680000
    • Experimental Flash Point:

      365 °C LabNetwork LN00190757
    • Experimental Solubility:

      Insoluble NIOSH YK2680000
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      127 °C TCI
      127 °C TCI T0507
  • Miscellaneous
    • Appearance:

      Colorless solid. NIOSH YK2680000
      off-white solid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 3200 mg kg-1, ORL-MUS LD50 1600 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A15939
      36/37/38 Alfa Aesar A15939
      GHS07 Biosynth W-105262
      H315; H319 Biosynth W-105262
      H315-H319-H335 Alfa Aesar A15939
      IRRITANT Matrix Scientific 091943
      Irritant SynQuest 3H32-1-H6, 68313
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15939
      P305+P351+P338 Biosynth W-105262
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A15939
      Warning Biosynth W-105262
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15939
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A15939
      Xi Abblis Chemicals AB1010261
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH YK2680000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH YK2680000
    • Symptoms:

      In animals: irritation skin NIOSH YK2680000
    • Target Organs:

      Skin NIOSH YK2680000
    • Incompatibility:

      None reported NIOSH YK2680000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: Daily Remove: No recommendation Change: Daily NIOSH YK2680000
    • Exposure Limits:

      NIOSH REL : TWA 5 mg/m 3 OSHA PEL ?: none NIOSH YK2680000
  • Gas Chromatography
    • Retention Index (Kovats):

      2089 (estimated with error: 83) NIST Spectra mainlib_229683, replib_155079, replib_290627
      2055 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 603349; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2055 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 603349; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 365.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 157.3±16.2 °C
Index of Refraction: 1.646
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4712.74
ACD/KOC (pH 5.5): 14822.53
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4712.74
ACD/KOC (pH 7.4): 14822.53
Polar Surface Area: 3 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 220.6±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) = 5.06
 Log Kow (Exper. database match) = 5.74
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 366.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 115.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.56E-006 (Modified Grain method)
 MP (exp database): 127 deg C
 BP (exp database): 365 deg C
 VP (exp database): 3.92E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.004 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): 0.3146
 log Kow used: 5.74 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.47859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.41E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.705E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.74 (exp database)
 Log Kaw used: -3.655 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.395
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8098
 Biowin2 (Non-Linear Model) : 0.9370
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4683 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2205 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0207
 Biowin6 (MITI Non-Linear Model): 0.0267
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0157
 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): 0.533 Pa (0.004 mm Hg)
 Log Koa (Koawin est ): 9.395
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.63E-006 
 Octanol/air (Koa) model: 0.00061 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000203 
 Mackay model : 0.00045 
 Octanol/air (Koa) model: 0.0465 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.642 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000326 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.428E+004
 Log Koc: 4.871 

 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 = 3.720 (BCF = 5246)
 log Kow used: 5.74 (expkow database)

 Volatilization from Water:
 Henry LC: 5.41E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 171.1 hours (7.129 days)
 Half-Life from Model Lake : 1998 hours (83.25 days)

 Removal In Wastewater Treatment:
 Total removal: 90.66 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 89.89 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0287 1.28 1000 
 Water 5.48 900 1000 
 Soil 40.5 1.8e+003 1000 
 Sediment 54 8.1e+003 0 
 Persistence Time: 2.14e+003 hr


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