ChemSpider 2D Image | 6-amino-5-methylnicotinonitrile | C7H7N3

6-amino-5-methylnicotinonitrile

  • Molecular FormulaC7H7N3
  • Average mass133.151 Da
  • Monoisotopic mass133.063995 Da
  • ChemSpider ID11417230

More details:

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

183428-91-3 [RN]
2-amino-3-methyl-5-cyanopyridine
3-Pyridinecarbonitrile, 6-amino-5-methyl-
6-Amino-5-methyl-3-pyridinecarbonitrile
6-amino-5-methylnicotinonitrile
6-Amino-5-methylpyridine-3-carbonitrile
MFCD06637357 [MDL number]
[183428-91-3] [RN]
1570-64-5 [RN]
21190-93-2 [RN]
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 321.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 148.1±27.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 37.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 3.32
    ACD/KOC (pH 5.5): 81.68
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 3.38
    ACD/KOC (pH 7.4): 83.26
    Polar Surface Area: 63 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 61.4±5.0 dyne/cm
    Molar Volume: 112.5±5.0 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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00135  (Modified Grain method)
    Subcooled liquid VP: 0.0046 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):  4821
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3219e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.906E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -8.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6575
   Biowin2 (Non-Linear Model)     :   0.9423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2544
   Biowin6 (MITI Non-Linear Model):   0.0977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6367
 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):  0.613 Pa (0.0046 mm Hg)
  Log Koa (Koawin est  ): 10.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E-006 
       Octanol/air (Koa) model:  0.00334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000177 
       Mackay model           :  0.000391 
       Octanol/air (Koa) model:  0.211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3431 E-12 cm3/molecule-sec
      Half-Life =    31.170 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.92
      Log Koc:  1.643 

 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 = 0.204 (BCF = 1.6)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.54E+007  hours   (1.058E+006 days)
    Half-Life from Model Lake : 2.771E+008  hours   (1.154E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000333        748          1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement