ChemSpider 2D Image | (1-METHYL-4-PIPERIDINYL)METHANAMINE | C7H16N2

(1-METHYL-4-PIPERIDINYL)METHANAMINE

  • Molecular FormulaC7H16N2
  • Average mass128.215 Da
  • Monoisotopic mass128.131348 Da
  • ChemSpider ID73604

More details:

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

(1-METHYL-4-PIPERIDINYL)METHANAMINE
(1-Methyl-4-piperidinyl)methylamine
(1-methylpiperidin-4-yl)methanamine
1-(1-Methyl-4-piperidinyl)methanamin [German] [ACD/IUPAC Name]
1-(1-Methyl-4-piperidinyl)methanamine [ACD/IUPAC Name]
1-(1-Méthyl-4-pipéridinyl)méthanamine [French] [ACD/IUPAC Name]
1-(1-methylpiperidin-4-yl)methanamine
230-477-2 [EINECS]
4-Piperidinemethanamine, 1-methyl- [ACD/Index Name]
7149-42-0 [RN]
More...

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

MFCD05022430 [DBID]
BAS 09808283 [DBID]
CCRIS 4693 [DBID]
NSC72092 [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: 159.8±8.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 50.3±13.6 °C
Index of Refraction: 1.468
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -3.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 29 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 142.3±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) =  0.35

 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):  0.482  (Modified Grain method)
    Subcooled liquid VP: 0.513 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:   1.04E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.687E-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):  68.4 Pa (0.513 mm Hg)
  Log Koa (Koawin est  ): 7.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-008 
       Octanol/air (Koa) model:  2.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-006 
       Mackay model           :  3.51E-006 
       Octanol/air (Koa) model:  0.000209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.7531 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.55E-006 (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:  1.04E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.375E+005  hours   (2.656E+004 days)
    Half-Life from Model Lake : 6.954E+006  hours   (2.898E+005 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       0.0131          2.03         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0894          8.1e+003     0          
     Persistence Time: 941 hr

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