ChemSpider 2D Image | 5-(2-Amino-4-pyridinyl)-4-(4-chlorophenyl)-2-(methylsulfanyl)-3-thiophenecarbonitrile | C17H12ClN3S2

5-(2-Amino-4-pyridinyl)-4-(4-chlorophenyl)-2-(methylsulfanyl)-3-thiophenecarbonitrile

  • Molecular FormulaC17H12ClN3S2
  • Average mass357.880 Da
  • Monoisotopic mass357.016113 Da
  • ChemSpider ID8122453

More details:

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

3-Thiophenecarbonitrile, 5-(2-amino-4-pyridinyl)-4-(4-chlorophenyl)-2-(methylthio)- [ACD/Index Name]
5-(2-Amino-4-pyridinyl)-4-(4-chlorophenyl)-2-(methylsulfanyl)-3-thiophenecarbonitrile [ACD/IUPAC Name]
5-(2-Amino-4-pyridinyl)-4-(4-chlorophényl)-2-(méthylsulfanyl)-3-thiophènecarbonitrile [French] [ACD/IUPAC Name]
5-(2-Amino-4-pyridinyl)-4-(4-chlorphenyl)-2-(methylsulfanyl)-3-thiophencarbonitril [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 510.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.4±30.1 °C
Index of Refraction: 1.724
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1052.06
ACD/KOC (pH 5.5): 4432.63
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1672.04
ACD/KOC (pH 7.4): 7044.73
Polar Surface Area: 116 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 78.5±5.0 dyne/cm
Molar Volume: 246.4±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-012  (Modified Grain method)
    Subcooled liquid VP: 1.74E-009 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):  0.3098
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -13.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3134
   Biowin2 (Non-Linear Model)     :   0.0479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7702  (months      )
   Biowin4 (Primary Survey Model) :   2.9737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4080
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0495
 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):  2.32E-007 Pa (1.74E-009 mm Hg)
  Log Koa (Koawin est  ): 17.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  2.19E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9340 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.108E+005
      Log Koc:  5.045 

 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 = 2.896 (BCF = 787)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.653E+011  hours   (3.605E+010 days)
    Half-Life from Model Lake :  9.44E+012  hours   (3.933E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       4.36e-006       6.43         1000       
   Water     7.26            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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