ChemSpider 2D Image | 4-(Triphenylvinyl)aniline | C26H21N

4-(Triphenylvinyl)aniline

  • Molecular FormulaC26H21N
  • Average mass347.452 Da
  • Monoisotopic mass347.167389 Da
  • ChemSpider ID13088402

More details:

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

4-(Triphenylvinyl)anilin [German] [ACD/IUPAC Name]
4-(Triphenylvinyl)aniline [ACD/IUPAC Name]
4-(Triphénylvinyl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(1,2,2-triphenylethenyl)- [ACD/Index Name]
1-(4-Aminophenyl)-1,2,2-triphenylethene
4-(1,2,2-triphenylethenyl)aniline
4-(1,2,2-Triphenylvinyl)aniline
4-(Triphenylethenyl)aniline
919789-80-3 [RN]
MFCD31697689

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 472.6±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 246.8±18.2 °C
    Index of Refraction: 1.662
    Molar Refractivity: 114.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.13
    ACD/LogD (pH 5.5): 6.18
    ACD/BCF (pH 5.5): 29110.29
    ACD/KOC (pH 5.5): 53884.74
    ACD/LogD (pH 7.4): 6.20
    ACD/BCF (pH 7.4): 30415.28
    ACD/KOC (pH 7.4): 56300.36
    Polar Surface Area: 26 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 307.8±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-010  (Modified Grain method)
    Subcooled liquid VP: 2.45E-008 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):  0.1214
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025424 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.344E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -8.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7326
   Biowin2 (Non-Linear Model)     :   0.8271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3624  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3231
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6004
 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):  3.27E-006 Pa (2.45E-008 mm Hg)
  Log Koa (Koawin est  ): 13.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  23.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.7040 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  3628.799805 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.455 Min
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.557E+006
      Log Koc:  6.932 

 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 = 3.559 (BCF = 3620)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.244E+007  hours   (5.185E+005 days)
    Half-Life from Model Lake : 1.358E+008  hours   (5.656E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.000188        0.00753      1000       
   Water     7.02            900          1000       
   Soil      45.5            1.8e+003     1000       
   Sediment  47.5            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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