ChemSpider 2D Image | 1-(1'-Methyl-1,4'-bipiperidin-3-yl)methanamine | C12H25N3

1-(1'-Methyl-1,4'-bipiperidin-3-yl)methanamine

  • Molecular FormulaC12H25N3
  • Average mass211.347 Da
  • Monoisotopic mass211.204849 Da
  • ChemSpider ID12950426

More details:

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

[1,4'-Bipiperidine]-3-methanamine, 1'-methyl- [ACD/Index Name]
1-(1'-Methyl-1,4'-bipiperidin-3-yl)methanamin [German] [ACD/IUPAC Name]
1-(1'-Methyl-1,4'-bipiperidin-3-yl)methanamine [ACD/IUPAC Name]
1-(1'-Méthyl-1,4'-bipipéridin-3-yl)méthanamine [French] [ACD/IUPAC Name]
1-{1'-methyl-[1,4'-bipiperidin]-3-yl}methanamine
883533-09-3 [RN]
[(1-methyl-1,4-bipiperidin-3-yl)methyl]amine
[(1'-Methyl-1,4'-bipiperidin-3-yl)methyl]amine
[1-(1-Methylpiperidin-4-yl)piperidin-3-yl]
[1-(1-Methylpiperidin-4-yl)piperidin-3-yl] methanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06800996 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 270.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 116.2±13.2 °C
Index of Refraction: 1.514
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): -3.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 33 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 213.4±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000289  (Modified Grain method)
    Subcooled liquid VP: 0.00145 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):  7.47e+004
       log Kow used: 0.84 (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 :   2.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -9.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3902
   Biowin2 (Non-Linear Model)     :   0.0346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2469  (months      )
   Biowin4 (Primary Survey Model) :   3.0101  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1795
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0711
 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):  0.193 Pa (0.00145 mm Hg)
  Log Koa (Koawin est  ): 10.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  0.0158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00056 
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.558 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.2430 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4279
      Log Koc:  3.631 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.236E+008  hours   (1.348E+007 days)
    Half-Life from Model Lake : 3.531E+009  hours   (1.471E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.86e-005       1.05         1000       
   Water     45              1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  0.0935          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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