ChemSpider 2D Image | 3-Piperidin-1-ylaniline | C11H16N2

3-Piperidin-1-ylaniline

  • Molecular FormulaC11H16N2
  • Average mass176.258 Da
  • Monoisotopic mass176.131348 Da
  • ChemSpider ID5471633

More details:






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

27969-75-1 [RN]
3-(1-Piperidinyl)anilin [German] [ACD/IUPAC Name]
3-(1-Piperidinyl)aniline [ACD/IUPAC Name]
3-(1-Pipéridinyl)aniline [French] [ACD/IUPAC Name]
3-(1-Piperidinyl)benzenamine
3-(piperidin-1-yl)aniline
3-Piperidin-1-ylaniline
Benzenamine, 3-(1-piperidinyl)- [ACD/Index Name]
MFCD00234760 [MDL number]
(3-piperidin-1-ylphenyl)amine
More...

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

CCRIS 4693 [DBID]
ZINC04200670 [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: 346.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 141.1±18.3 °C
    Index of Refraction: 1.590
    Molar Refractivity: 55.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 4.23
    ACD/KOC (pH 5.5): 55.20
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.11
    ACD/KOC (pH 7.4): 380.08
    Polar Surface Area: 29 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 164.0±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) =  2.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  304.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  84.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000403  (Modified Grain method)
        Subcooled liquid VP: 0.00151 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):  335.9
           log Kow used: 2.61 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1485.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.12E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.783E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.61  (KowWin est)
      Log Kaw used:  -5.894  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.504
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2246
       Biowin2 (Non-Linear Model)     :   0.0260
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4199  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1971  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0767
       Biowin6 (MITI Non-Linear Model):   0.0490
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4984
     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):  0.201 Pa (0.00151 mm Hg)
      Log Koa (Koawin est  ): 8.504
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.49E-005 
           Octanol/air (Koa) model:  7.83E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000538 
           Mackay model           :  0.00119 
           Octanol/air (Koa) model:  0.00623 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 225.6072 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.569 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000864 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  954.8
          Log Koc:  2.980 
    
     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 = 1.313 (BCF = 20.57)
           log Kow used: 2.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.491E+004  hours   (1038 days)
        Half-Life from Model Lake : 2.719E+005  hours   (1.133E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.45  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.34  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       0.0461          1.14         1000       
       Water     20.8            900          1000       
       Soil      78.9            1.8e+003     1000       
       Sediment  0.21            8.1e+003     0          
         Persistence Time: 1.04e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement