ChemSpider 2D Image | 5-Amino-2-(1-piperidinyl)benzonitrile | C12H15N3

5-Amino-2-(1-piperidinyl)benzonitrile

  • Molecular FormulaC12H15N3
  • Average mass201.268 Da
  • Monoisotopic mass201.126602 Da
  • ChemSpider ID9021045

More details:

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

34595-33-0 [RN]
5-Amino-2-(1-piperidinyl)benzonitril [German] [ACD/IUPAC Name]
5-Amino-2-(1-piperidinyl)benzonitrile [ACD/IUPAC Name]
5-Amino-2-(1-pipéridinyl)benzonitrile [French] [ACD/IUPAC Name]
5-Amino-2-(piperidin-1-yl)benzonitrile
Benzonitrile, 5-amino-2-(1-piperidinyl)- [ACD/Index Name]
[34595-33-0] [RN]
1-(Benzylideneamino)-4,6-diphenylpyridin-2(1H)-one
5-amino-2-piperidin-1-ylbenzonitrile
5-Amino-2-piperidin-1-yl-benzonitrile
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 431.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.8±25.9 °C
    Index of Refraction: 1.609
    Molar Refractivity: 59.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 3.52
    ACD/KOC (pH 5.5): 62.20
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.56
    ACD/KOC (pH 7.4): 186.71
    Polar Surface Area: 53 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 57.3±5.0 dyne/cm
    Molar Volume: 173.2±5.0 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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-006  (Modified Grain method)
    Subcooled liquid VP: 9.52E-005 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):  113.1
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  500.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.009E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -7.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5197
   Biowin2 (Non-Linear Model)     :   0.6603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0658
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4029
 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):  0.0127 Pa (9.52E-005 mm Hg)
  Log Koa (Koawin est  ): 10.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  0.0102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00846 
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.449 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.0027 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  578.1
      Log Koc:  2.762 

 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 = 1.388 (BCF = 24.44)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.75E+006  hours   (1.146E+005 days)
    Half-Life from Model Lake :     3E+007  hours   (1.25E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.00239         3.78         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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