ChemSpider 2D Image | lanicemine | C13H14N2

lanicemine

  • Molecular FormulaC13H14N2
  • Average mass198.264 Da
  • Monoisotopic mass198.115692 Da
  • ChemSpider ID2302050

More details:






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

1-Phenyl-2-(2-pyridinyl)ethanamin [German] [ACD/IUPAC Name]
1-Phenyl-2-(2-pyridinyl)ethanamine [ACD/IUPAC Name]
1-Phényl-2-(2-pyridinyl)éthanamine [French] [ACD/IUPAC Name]
1-Phenyl-2-(pyridin-2-yl)ethanamine
2-Pyridineethanamine, α-phenyl- [ACD/Index Name]
61890-25-3 [RN]
lanicemine [INN] [Wiki]
153322-05-5 [RN]
190581-71-6 [RN]
1-phenyl-2-(pyridin-2-yl)ethan-1-amine
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 307.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 160.6±10.8 °C
    Index of Refraction: 1.602
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): -0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 1.91
    ACD/KOC (pH 7.4): 31.06
    Polar Surface Area: 39 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 180.6±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) =  2.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  321.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  94.44  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000132  (Modified Grain method)
        Subcooled liquid VP: 0.000622 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):  1.756e+005
           log Kow used: 2.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  18595 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Benzyl Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.58E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.961E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.01  (KowWin est)
      Log Kaw used:  -8.455  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.465
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8352
       Biowin2 (Non-Linear Model)     :   0.8851
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5185  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5226  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1306
       Biowin6 (MITI Non-Linear Model):   0.0616
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9250
     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):  0.0829 Pa (0.000622 mm Hg)
      Log Koa (Koawin est  ): 10.465
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.62E-005 
           Octanol/air (Koa) model:  0.00716 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0013 
           Mackay model           :  0.00289 
           Octanol/air (Koa) model:  0.364 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  49.8858 E-12 cm3/molecule-sec
          Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.573 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0021 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.587E+004
          Log Koc:  4.413 
    
     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 = 0.845 (BCF = 6.995)
           log Kow used: 2.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.608E+006  hours   (4.004E+005 days)
        Half-Life from Model Lake : 1.048E+008  hours   (4.367E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.16  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       0.00082         5.15         1000       
       Water     22.9            900          1000       
       Soil      77              1.8e+003     1000       
       Sediment  0.0893          8.1e+003     0          
         Persistence Time: 1.42e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement