InChI=1/C7H16N2/c1-2-9-5-3-4-7(8)6-9/h7H,2-6,8H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	88566
Empirical Formula:	C₇H₁₆N₂
Molecular Weight:	128.2153
Nominal Mass:	128 Da
Average Mass:	128.2153 Da
Monoisotopic Mass:	128.131349 Da

Systematic Name:

1-ethylpiperidin-3-amine

SMILES:

NC1CCCN(CC)C1 Copy

InChI:

InChI=1/C7H16N2/c1-2-9-5-3-4-7(8)6-9/h7H,2-6,8H2,1H3 Copy

InChIKey:

WAKUKXKZEXFXJP-UHFFFAOYAE

Std. InChI:

InChI=1S/C7H16N2/c1-2-9-5-3-4-7(8)6-9/h7H,2-6,8H2,1H3 Copy

Std. InChIKey:

WAKUKXKZEXFXJP-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	0.51	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-3.58	ACD/LogD (pH 7.4):	-3.05
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	6.48 Å²
Index of Refraction:	1.465	Molar Refractivity:	39.5 cm³
Molar Volume:	142.6 cm³	Polarizability:	15.66 10^-24cm³
Surface Tension:	30.3 dyne/cm	Density:	0.898 g/cm³
Flash Point:	60.6 °C	Enthalpy of Vaporization:	39.18 kJ/mol
Boiling Point:	155.1 °C at 760 mmHg	Vapour Pressure:	3.08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72  (Modified Grain method)
    BP  (exp database):  155 deg C
    Subcooled liquid VP: 2.9 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):  4.819e+005
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.523E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -6.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6351
   Biowin2 (Non-Linear Model)     :   0.5187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6855  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4203
   Biowin6 (MITI Non-Linear Model):   0.2622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5557
 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):  387 Pa (2.9 mm Hg)
  Log Koa (Koawin est  ): 7.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-009 
       Octanol/air (Koa) model:  2.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.8E-007 
       Mackay model           :  6.21E-007 
       Octanol/air (Koa) model:  0.000209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.3434 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.5E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.2
      Log Koc:  2.427 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+005  hours   (5364 days)
    Half-Life from Model Lake : 1.404E+006  hours   (5.852E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0473          1.74         1000       
   Water     47.5            900          1000       
   Soil      52.4            1.8e+003     1000       
   Sediment  0.0932          8.1e+003     0          
     Persistence Time: 809 hr

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