ChemSpider 2D Image | 4-(Aminomethyl)-1-methyl-4-piperidinol | C7H16N2O

4-(Aminomethyl)-1-methyl-4-piperidinol

  • Molecular FormulaC7H16N2O
  • Average mass144.215 Da
  • Monoisotopic mass144.126266 Da
  • ChemSpider ID4984704

More details:






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

26228-68-2 [RN]
4-(Aminomethyl)-1-methyl-4-piperidinol [ACD/IUPAC Name]
4-(Aminomethyl)-1-methyl-4-piperidinol [German] [ACD/IUPAC Name]
4-(Aminométhyl)-1-méthyl-4-pipéridinol [French] [ACD/IUPAC Name]
4-(aminomethyl)-1-methylpiperidin-4-ol
4-Piperidinol, 4-(aminomethyl)-1-methyl- [ACD/Index Name]
[26228-68-2]
4-(Aminomethyl)-1-methyl-piperidin-4-ol
4-(aminomethyl)-1-methylpiperidin-4-ol dihydrochloride
4-(Aminomethyl)-4-Hydroxy-1-Methylpiperidine
More...

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

MFCD08144105 [DBID]
BAS 10156252 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-White Powder Novochemy [NC-11169]
    • Safety:

      20/21/36/37/39 Novochemy [NC-11169]
      36/37/38 Novochemy [NC-11169]
      GHS07; GHS09 Novochemy [NC-11169]
      H332; H403 Novochemy [NC-11169]
      IRRITANT Matrix Scientific 020810
      P332+P313; P305+P351+P338 Novochemy [NC-11169]
      R52/53 Novochemy [NC-11169]
      Warning Novochemy [NC-11169]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 255.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.3±6.0 kJ/mol
Flash Point: 108.4±20.4 °C
Index of Refraction: 1.508
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.12
ACD/LogD (pH 5.5): -4.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 137.7±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) =  -1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00361  (Modified Grain method)
    Subcooled liquid VP: 0.00677 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):  1e+006
       log Kow used: -1.16 (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 :   1.88E-013  atm-m3/mole
   Group Method:   1.07E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.850E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.16  (KowWin est)
  Log Kaw used:  -11.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4435
   Biowin2 (Non-Linear Model)     :   0.1329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2415  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4279
   Biowin6 (MITI Non-Linear Model):   0.2753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9293
 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):  0.903 Pa (0.00677 mm Hg)
  Log Koa (Koawin est  ): 9.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E-006 
       Octanol/air (Koa) model:  0.00221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00012 
       Mackay model           :  0.000266 
       Octanol/air (Koa) model:  0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.5114 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.19
      Log Koc:  1.086 

 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: -1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.571E+010  hours   (2.738E+009 days)
    Half-Life from Model Lake : 7.169E+011  hours   (2.987E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.5e-007        1.69         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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