ChemSpider 2D Image | (3R)-1-Benzylpiperidin-3-amin | C12H18N2

(3R)-1-Benzylpiperidin-3-amin

  • Molecular FormulaC12H18N2
  • Average mass190.285 Da
  • Monoisotopic mass190.147003 Da
  • ChemSpider ID746504

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-1-Benzyl-3-piperidinamin [German] [ACD/IUPAC Name]
(3R)-1-Benzyl-3-piperidinamine [ACD/IUPAC Name]
(3R)-1-Benzyl-3-pipéridinamine [French] [ACD/IUPAC Name]
(3R)-1-Benzylpiperidin-3-amin
(3R)-1-Benzylpiperidin-3-amine
(R)-1-Benzyl-3-amino-piperidine
(r)-3-amino-1-benzylpiperidine
(S)-3-amino- N-Benzylpiperidine
168466-84-0 [RN]
3-Piperidinamine, 1-(phenylmethyl)-, (3R)- [ACD/Index Name]
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H52425
      36/37/38 Alfa Aesar H52425
      H302+H312+H332 W&J PharmaChem, Inc. [203099]
      H315-H319-H335 Alfa Aesar H52425
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52425
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203099]
      Warning Alfa Aesar H52425
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H52425

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

Density: 1.0±0.1 g/cm3
Boiling Point: 281.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 113.9±20.5 °C
Index of Refraction: 1.561
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): -2.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 29 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 183.4±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000473  (Modified Grain method)
    Subcooled liquid VP: 0.00191 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):  2.309e+004
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.129E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -7.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7336
   Biowin2 (Non-Linear Model)     :   0.7296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1712
   Biowin6 (MITI Non-Linear Model):   0.0574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7684
 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):  0.255 Pa (0.00191 mm Hg)
  Log Koa (Koawin est  ): 9.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  0.000697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000425 
       Mackay model           :  0.000942 
       Octanol/air (Koa) model:  0.0528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.0212 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5826
      Log Koc:  3.765 

 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 = 0.503 (BCF = 3.187)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.58E+006  hours   (1.075E+005 days)
    Half-Life from Model Lake : 2.815E+007  hours   (1.173E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00341         1.69         1000       
   Water     32              900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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