ChemSpider 2D Image | 2-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-nitrophenyl)acetamide | C16H14N4O3S

2-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-nitrophenyl)acetamide

  • Molecular FormulaC16H14N4O3S
  • Average mass342.372 Da
  • Monoisotopic mass342.078674 Da
  • ChemSpider ID2145307

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

2-[(3-Cyan-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-nitrophenyl)acetamide [ACD/IUPAC Name]
2-[(3-Cyano-4,6-diméthyl-2-pyridinyl)sulfanyl]-N-(4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
2-[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
Acetamide, 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-N-(4-nitrophenyl)- [ACD/Index Name]
2-(3-cyano-4,6-dimethyl(2-pyridylthio))-N-(4-nitrophenyl)acetamide
2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
2-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-N-(4-nitro-phenyl)-acetamide
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-N-(4-nitrophenyl)acetamide
2-[(3-cyano-4,6-dimethylpyridin-2-yl)thio]-N-(4-nitrophenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2920/0123001 [DBID]
BAS 01127730 [DBID]
BIM-0034116.P001 [DBID]
CBMicro_034141 [DBID]
EU-0011687 [DBID]
ZINC04123364 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 606.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 320.8±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 90.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 109.59
    ACD/KOC (pH 5.5): 1003.85
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 109.58
    ACD/KOC (pH 7.4): 1003.78
    Polar Surface Area: 137 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 71.9±5.0 dyne/cm
    Molar Volume: 247.4±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  2.295
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -14.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7514
   Biowin2 (Non-Linear Model)     :   0.9234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7725  (months      )
   Biowin4 (Primary Survey Model) :   3.2298  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1558
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4995
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 18.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  3.85E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1582 E-12 cm3/molecule-sec
      Half-Life =     1.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5538
      Log Koc:  3.743 

 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 = 1.845 (BCF = 69.94)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.483E+013  hours   (1.451E+012 days)
    Half-Life from Model Lake :   3.8E+014  hours   (1.583E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.92e-007       25.3         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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