ChemSpider 2D Image | 2-Amino-4-[4-(dimethylamino)phenyl]-6-methoxy-3,5-pyridinedicarbonitrile | C16H15N5O

2-Amino-4-[4-(dimethylamino)phenyl]-6-methoxy-3,5-pyridinedicarbonitrile

  • Molecular FormulaC16H15N5O
  • Average mass293.323 Da
  • Monoisotopic mass293.127655 Da
  • ChemSpider ID543968

More details:

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

2-Amino-4-[4-(dimethylamino)phenyl]-6-methoxy-3,5-pyridindicarbonitril [German] [ACD/IUPAC Name]
2-Amino-4-[4-(dimethylamino)phenyl]-6-methoxy-3,5-pyridinedicarbonitrile [ACD/IUPAC Name]
2-Amino-4-[4-(diméthylamino)phényl]-6-méthoxy-3,5-pyridinedicarbonitrile [French] [ACD/IUPAC Name]
2-amino-4-[4-(dimethylamino)phenyl]-6-methoxypyridine-3,5-dicarbonitrile
3,5-Pyridinedicarbonitrile, 2-amino-4-[4-(dimethylamino)phenyl]-6-methoxy- [ACD/Index Name]
2-Amino-4-(4-dimethylamino-phenyl)-6-methoxy-pyridine-3,5-dicarbonitrile
57021-29-1 [RN]
Pyridine-3,5-dicarbonitrile, 2-amino-6-methoxy-4-(4-dimethylaminophenyl)-

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

A1033/0048381 [DBID]
BAS 00380870 [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: 539.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.8±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 81.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.95
ACD/KOC (pH 5.5): 469.92
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.95
ACD/KOC (pH 7.4): 469.92
Polar Surface Area: 99 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 71.8±5.0 dyne/cm
Molar Volume: 226.6±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-010  (Modified Grain method)
    Subcooled liquid VP: 6.77E-008 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):  39.68
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  717.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.122E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -14.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7602
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7241  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9561  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0639
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3179
 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):  9.03E-006 Pa (6.77E-008 mm Hg)
  Log Koa (Koawin est  ): 16.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  1.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.4444 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6766
      Log Koc:  3.830 

 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 = 1.342 (BCF = 21.96)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.554E+012  hours   (2.731E+011 days)
    Half-Life from Model Lake :  7.15E+013  hours   (2.979E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       7.41e-009       1.5          1000       
   Water     10.1            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  0.124           3.89e+004    0          
     Persistence Time: 5.28e+003 hr

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