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ChemSpider 2D Image | 2-amino-N-methylnicotinamide | C7H9N3O

2-amino-N-methylnicotinamide

  • Molecular FormulaC7H9N3O
  • Average mass151.166 Da
  • Monoisotopic mass151.074554 Da
  • ChemSpider ID19215729

More details:

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

2-Amino-N-methylnicotinamid [German] [ACD/IUPAC Name]
2-amino-N-methylnicotinamide [ACD/IUPAC Name]
2-Amino-N-méthylnicotinamide [French] [ACD/IUPAC Name]
3-pyridinecarboxamide, 2-amino-N-methyl- [ACD/Index Name]
870997-87-8 [RN]
N-Methyl-2-aminonicotinamide
(2-amino(3-pyridyl))-N-methylcarboxamide
[870997-87-8] [RN]
2-amino-N-methyl-3-pyridinecarboxamide
2-Amino-N-methylpyridine-3-carboxamide
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 373.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.4±23.7 °C
    Index of Refraction: 1.589
    Molar Refractivity: 42.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.75
    ACD/KOC (pH 5.5): 50.19
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 1.99
    ACD/KOC (pH 7.4): 57.00
    Polar Surface Area: 68 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 125.3±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  3.694e+004
       log Kow used: 0.36 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.491E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -13.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4974
   Biowin2 (Non-Linear Model)     :   0.5021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2229
   Biowin6 (MITI Non-Linear Model):   0.0946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2656
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 13.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  6.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6785 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.68
      Log Koc:  1.316 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.199E+011  hours   (1.333E+010 days)
    Half-Life from Model Lake :  3.49E+012  hours   (1.454E+011 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       3.12e-008       10.4         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

    Click to predict properties on the Chemicalize site


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