ChemSpider 2D Image | 1-(1-Piperidinyl)-2-butanamine | C9H20N2

1-(1-Piperidinyl)-2-butanamine

  • Molecular FormulaC9H20N2
  • Average mass156.268 Da
  • Monoisotopic mass156.162643 Da
  • ChemSpider ID4985111

More details:

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

1-(1-Piperidinyl)-2-butanamin [German] [ACD/IUPAC Name]
1-(1-Piperidinyl)-2-butanamine [ACD/IUPAC Name]
1-(1-Pipéridinyl)-2-butanamine [French] [ACD/IUPAC Name]
1-(Piperidin-1-yl)butan-2-amine
1-Piperidineethanamine, α-ethyl- [ACD/Index Name]
62453-97-8 [RN]
1-(piperidin-1-ylmethyl)propylamine
1-piperidin-1-ylbutan-2-amine
1-Piperidin-1-ylmethyl-propylamine
1-piperidylbut-2-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06446857 [DBID]
BAS 12790845 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 221.3±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.8±3.0 kJ/mol
    Flash Point: 83.3±13.6 °C
    Index of Refraction: 1.478
    Molar Refractivity: 48.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): -2.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 29 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 33.7±3.0 dyne/cm
    Molar Volume: 172.2±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0815  (Modified Grain method)
    Subcooled liquid VP: 0.0997 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):  5.319e+004
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2377e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.151E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -6.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6217
   Biowin2 (Non-Linear Model)     :   0.4199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3429
   Biowin6 (MITI Non-Linear Model):   0.2407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8550
 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):  13.3 Pa (0.0997 mm Hg)
  Log Koa (Koawin est  ): 7.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-007 
       Octanol/air (Koa) model:  1.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.15E-006 
       Mackay model           :  1.81E-005 
       Octanol/air (Koa) model:  0.00113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.9031 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  908.8
      Log Koc:  2.958 

 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 = 0.323 (BCF = 2.103)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.07E+004  hours   (3362 days)
    Half-Life from Model Lake : 8.804E+005  hours   (3.668E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0579          1.69         1000       
   Water     39.7            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 849 hr

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