ChemSpider 2D Image | 2-[(2,4-Dimethylphenyl)amino]-4,6-dimethylnicotinonitrile | C16H17N3

2-[(2,4-Dimethylphenyl)amino]-4,6-dimethylnicotinonitrile

  • Molecular FormulaC16H17N3
  • Average mass251.326 Da
  • Monoisotopic mass251.142242 Da
  • ChemSpider ID655905

More details:






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

2-[(2,4-Dimethylphenyl)amino]-4,6-dimethylnicotinonitril [German] [ACD/IUPAC Name]
2-[(2,4-Dimethylphenyl)amino]-4,6-dimethylnicotinonitrile [ACD/IUPAC Name]
2-[(2,4-Diméthylphényl)amino]-4,6-diméthylnicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-[(2,4-dimethylphenyl)amino]-4,6-dimethyl- [ACD/Index Name]
122715-07-5 [RN]
2-(2,4-dimethylanilino)-4,6-dimethylnicotinonitrile
2-(2,4-dimethylanilino)-4,6-dimethylpyridine-3-carbonitrile
2-(2,4-Dimethyl-phenylamino)-4,6-dimethyl-nicotinonitrile
2-[(2,4-dimethylphenyl)amino]-4,6-dimethylpyridine-3-carbonitrile
AC1LFACX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00648509 [DBID]
ZINC00198410 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 393.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.8±27.9 °C
Index of Refraction: 1.592
Molar Refractivity: 76.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1406.61
ACD/KOC (pH 5.5): 6224.68
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1417.28
ACD/KOC (pH 7.4): 6271.88
Polar Surface Area: 49 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 224.4±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-007  (Modified Grain method)
    Subcooled liquid VP: 1.38E-005 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):  1.705
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.685 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -9.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7653
   Biowin2 (Non-Linear Model)     :   0.9452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9129  (months      )
   Biowin4 (Primary Survey Model) :   3.0187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0436
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6695
 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):  0.00184 Pa (1.38E-005 mm Hg)
  Log Koa (Koawin est  ): 13.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0556 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5440 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8193
      Log Koc:  3.913 

 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 = 2.789 (BCF = 615.5)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.712E+007  hours   (1.963E+006 days)
    Half-Life from Model Lake :  5.14E+008  hours   (2.142E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       9.23e-005       1.28         1000       
   Water     7.62            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.07            1.3e+004     0          
     Persistence Time: 3.1e+003 hr




                    

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