ChemSpider 2D Image | Diphenyl-(4-piperidin-1-yl-but-2-ynyl)-amine | C21H24N2

Diphenyl-(4-piperidin-1-yl-but-2-ynyl)-amine

  • Molecular FormulaC21H24N2
  • Average mass304.429 Da
  • Monoisotopic mass304.193939 Da
  • ChemSpider ID2398315

More details:

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

Benzenamine, N-phenyl-N-[4-(1-piperidinyl)-2-butyn-1-yl]- [ACD/Index Name]
Diphenyl-(4-piperidin-1-yl-but-2-ynyl)-amine
N-Phenyl-N-[4-(1-piperidinyl)-2-butin-1-yl]anilin [German] [ACD/IUPAC Name]
N-Phenyl-N-[4-(1-piperidinyl)-2-butyn-1-yl]aniline [ACD/IUPAC Name]
N-Phényl-N-[4-(1-pipéridinyl)-2-butyn-1-yl]aniline [French] [ACD/IUPAC Name]
17248-79-2 [RN]
N-phenyl-N-(4-piperidin-1-ylbut-2-ynyl)aniline
N-phenyl-N-[4-(piperidin-1-yl)but-2-yn-1-yl]aniline

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

BAS 03200335 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 453.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 204.9±12.4 °C
    Index of Refraction: 1.607
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 18.02
    ACD/KOC (pH 5.5): 63.60
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 890.78
    ACD/KOC (pH 7.4): 3144.56
    Polar Surface Area: 6 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 280.4±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-007  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  4.587
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.082E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -7.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4483
   Biowin2 (Non-Linear Model)     :   0.1032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0608  (months      )
   Biowin4 (Primary Survey Model) :   2.8423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0836
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3796
 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):  0.000431 Pa (3.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00697 
       Octanol/air (Koa) model:  0.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.9796 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.921 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.683E+005
      Log Koc:  5.429 

 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 = 3.276 (BCF = 1888)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.345E+005  hours   (2.644E+004 days)
    Half-Life from Model Lake : 6.922E+006  hours   (2.884E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.00515         0.764        1000       
   Water     6.29            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  27.1            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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