ChemSpider 2D Image | 2-Amino-4-[4-(benzyloxy)phenyl]-6-(methylsulfanyl)-3,5-pyridinedicarbonitrile | C21H16N4OS

2-Amino-4-[4-(benzyloxy)phenyl]-6-(methylsulfanyl)-3,5-pyridinedicarbonitrile

  • Molecular FormulaC21H16N4OS
  • Average mass372.443 Da
  • Monoisotopic mass372.104492 Da
  • ChemSpider ID944665

More details:

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

2-Amino-4-[4-(benzyloxy)phenyl]-6-(methylsulfanyl)-3,5-pyridindicarbonitril [German] [ACD/IUPAC Name]
2-Amino-4-[4-(benzyloxy)phenyl]-6-(methylsulfanyl)-3,5-pyridinedicarbonitrile [ACD/IUPAC Name]
2-Amino-4-[4-(benzyloxy)phényl]-6-(méthylsulfanyl)-3,5-pyridinedicarbonitrile [French] [ACD/IUPAC Name]
3,5-Pyridinedicarbonitrile, 2-amino-6-(methylthio)-4-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
2-amino-4-(4-(benzyloxy)phenyl)-6-(methylthio)pyridine-3,5-dicarbonitrile
2-Amino-4-(4-benzyloxy-phenyl)-6-methylsulfanyl-pyridine-3,5-dicarbonitrile
2-amino-4-[4-(benzyloxy)phenyl]-6-(methylsulfanyl)pyridine-3,5-dicarbonitrile
2-amino-6-methylsulfanyl-4-(4-phenylmethoxyphenyl)pyridine-3,5-dicarbonitrile
332045-80-4 [RN]

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

BAS 00865459 [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: 619.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 328.3±31.5 °C
    Index of Refraction: 1.689
    Molar Refractivity: 105.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1118.68
    ACD/KOC (pH 5.5): 5294.95
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1118.68
    ACD/KOC (pH 7.4): 5294.95
    Polar Surface Area: 121 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 76.8±5.0 dyne/cm
    Molar Volume: 276.8±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-013  (Modified Grain method)
    Subcooled liquid VP: 2.6E-010 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):  0.2025
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.280E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -14.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0559
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8261  (months      )
   Biowin4 (Primary Survey Model) :   3.1349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2299
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6498
 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):  3.47E-008 Pa (2.6E-010 mm Hg)
  Log Koa (Koawin est  ): 19.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.5 
       Octanol/air (Koa) model:  3.74E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8001 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.055E+005
      Log Koc:  5.485 

 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 = 2.982 (BCF = 960.4)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+013  hours   (4.869E+011 days)
    Half-Life from Model Lake : 1.275E+014  hours   (5.311E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       2.31e-006       9.23         1000       
   Water     6.93            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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