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ChemSpider 2D Image | 3-(Aminomethyl)-4,6-dimethyl-2(1H)-pyridinone | C8H12N2O

3-(Aminomethyl)-4,6-dimethyl-2(1H)-pyridinone

  • Molecular FormulaC8H12N2O
  • Average mass152.194 Da
  • Monoisotopic mass152.094955 Da
  • ChemSpider ID5419546

More details:






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

2(1H)-Pyridinone, 3-(aminomethyl)-4,6-dimethyl- [ACD/Index Name]
3-(Aminomethyl)-4,6-dimethyl-2(1H)-pyridinon [German] [ACD/IUPAC Name]
3-(Aminomethyl)-4,6-dimethyl-2(1H)-pyridinone [ACD/IUPAC Name]
3-(Aminométhyl)-4,6-diméthyl-2(1H)-pyridinone [French] [ACD/IUPAC Name]
3-(aminomethyl)-4,6-dimethylpyridin-2(1H)-one
MFCD06213260 [MDL number]
[771579-27-2]
2(1H)-Pyridinone, 3-(aminomethyl)-4,6-dimethyl- (9CI)
2(1H)-Pyridinone,3-(aminomethyl)-4,6-dimethyl-
3-(aminomethyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 348.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 164.3±25.7 °C
Index of Refraction: 1.513
Molar Refractivity: 43.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.49
ACD/LogD (pH 5.5): -3.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 144.3±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000247 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):  4300
       log Kow used: -0.09 (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
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -9.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0391
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8331  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8769  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4757
   Biowin6 (MITI Non-Linear Model):   0.3165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2388
 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):  0.0329 Pa (0.000247 mm Hg)
  Log Koa (Koawin est  ): 9.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-005 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00328 
       Mackay model           :  0.00723 
       Octanol/air (Koa) model:  0.08 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.3082 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.347 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.00526 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.8
      Log Koc:  2.301 

 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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+008  hours   (6.703E+006 days)
    Half-Life from Model Lake : 1.755E+009  hours   (7.312E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.000105        0.118        1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 579 hr




                    

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