ChemSpider 2D Image | 2-Amino-4-methoxynicotinonitrile | C7H7N3O

2-Amino-4-methoxynicotinonitrile

  • Molecular FormulaC7H7N3O
  • Average mass149.150 Da
  • Monoisotopic mass149.058914 Da
  • ChemSpider ID2017052

More details:

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

2-Amino-4-methoxy-3-pyridinecarbonitrile
2-Amino-4-methoxynicotinonitril [German] [ACD/IUPAC Name]
2-Amino-4-methoxynicotinonitrile [ACD/IUPAC Name]
2-Amino-4-methoxy-nicotinonitrile
2-Amino-4-méthoxynicotinonitrile [French] [ACD/IUPAC Name]
2-amino-4-methoxypyridine-3-carbonitrile
3-Pyridinecarbonitrile, 2-amino-4-methoxy- [ACD/Index Name]
98651-70-8 [RN]
[98651-70-8] [RN]
2-Amino-3-cyano-4-methoxypyridine
More...

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

MFCD00975441 [DBID]
Bionet2_000918 [DBID]
CCRIS 4693 [DBID]
ZINC00168320 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 352.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 167.1±27.9 °C
    Index of Refraction: 1.572
    Molar Refractivity: 39.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.33
    ACD/KOC (pH 5.5): 98.32
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 4.49
    ACD/KOC (pH 7.4): 101.89
    Polar Surface Area: 72 Å2
    Polarizability: 15.5±0.5 10-24cm3
    Surface Tension: 63.2±5.0 dyne/cm
    Molar Volume: 118.9±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000439  (Modified Grain method)
    Subcooled liquid VP: 0.002 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):  1.033e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.637e+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 :   1.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.340E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -10.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7271
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3610
   Biowin6 (MITI Non-Linear Model):   0.1611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1069
 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):  0.267 Pa (0.002 mm Hg)
  Log Koa (Koawin est  ): 10.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  0.0217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  0.634 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6073 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.7
      Log Koc:  1.295 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.035E+008  hours   (2.098E+007 days)
    Half-Life from Model Lake : 5.493E+009  hours   (2.289E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.91e-005       6.32         1000       
   Water     43.2            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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