ChemSpider 2D Image | 2-Amino-4-(4-isopropylphenyl)-6-(methylsulfanyl)-3,5-pyridinedicarbonitrile | C17H16N4S

2-Amino-4-(4-isopropylphenyl)-6-(methylsulfanyl)-3,5-pyridinedicarbonitrile

  • Molecular FormulaC17H16N4S
  • Average mass308.401 Da
  • Monoisotopic mass308.109558 Da
  • ChemSpider ID665362

More details:






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

2-Amino-4-(4-isopropylphenyl)-6-(methylsulfanyl)-3,5-pyridindicarbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(4-isopropylphenyl)-6-(methylsulfanyl)-3,5-pyridinedicarbonitrile [ACD/IUPAC Name]
2-Amino-4-(4-isopropylphényl)-6-(méthylsulfanyl)-3,5-pyridinedicarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(4-isopropylphenyl)-6-(methylsulfanyl)pyridine-3,5-dicarbonitrile
3,5-Pyridinedicarbonitrile, 2-amino-4-[4-(1-methylethyl)phenyl]-6-(methylthio)- [ACD/Index Name]
2-amino-4-(4-isopropylphenyl)-6-(methylthio)-3,5-pyridinedicarbonitrile
2-Amino-4-(4-isopropyl-phenyl)-6-methylsulfanyl-pyridine-3,5-dicarbonitrile
2-amino-6-(methylsulfanyl)-4-[4-(propan-2-yl)phenyl]pyridine-3,5-dicarbonitrile
2-amino-6-methylsulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
375360-43-3 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 517.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.4±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 88.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1662.01
ACD/KOC (pH 5.5): 7029.53
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1662.01
ACD/KOC (pH 7.4): 7029.53
Polar Surface Area: 112 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 244.8±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-010  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  0.9438
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -11.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8811
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9289  (months      )
   Biowin4 (Primary Survey Model) :   3.0767  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2289
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  3.88E-006 Pa (2.91E-008 mm Hg)
  Log Koa (Koawin est  ): 16.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  4.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6071 E-12 cm3/molecule-sec
      Half-Life =     0.848 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.27E+004
      Log Koc:  4.722 

 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 = 2.726 (BCF = 532.4)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.61E+010  hours   (1.087E+009 days)
    Half-Life from Model Lake : 2.847E+011  hours   (1.186E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       7.63e-006       20.4         1000       
   Water     7.78            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.84            1.3e+004     0          
     Persistence Time: 3.07e+003 hr




                    

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