ChemSpider 2D Image | Triphenylamine | C18H15N

Triphenylamine

  • Molecular FormulaC18H15N
  • Average mass245.318 Da
  • Monoisotopic mass245.120453 Da
  • ChemSpider ID11282

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

603-34-9 [RN]
Benzenamine, N,N-diphenyl- [ACD/Index Name]
N,N,N-Triphenylamine
N,N-Diphenylanilin [German] [ACD/IUPAC Name]
N,N-Diphenylaniline [ACD/IUPAC Name]
N,N-Diphénylaniline [French] [ACD/IUPAC Name]
trifenilamina [Portuguese]
Triphenylamine
[603-34-9]
210-035-5 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

92930_FLUKA [DBID]
AI3-17278 [DBID]
CCRIS 4887 [DBID]
HSDB 2098 [DBID]
NSC 66458 [DBID]
NSC66458 [DBID]
T81604_ALDRICH [DBID]

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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