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ChemSpider 2D Image | 2-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide | C17H17N3O2S

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

  • Molecular FormulaC17H17N3O2S
  • Average mass327.401 Da
  • Monoisotopic mass327.104156 Da
  • ChemSpider ID1628440

More details:

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

2-[(3-Cyan-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(3-Cyano-4,6-diméthyl-2-pyridinyl)sulfanyl]-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[(3-Cyano-4,6-dimethylpyridin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
313380-16-4 [RN]
Acetamide, 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-N-(4-methoxyphenyl)- [ACD/Index Name]
2-((3-Cyano-4,6-dimethylpyridin-2-yl)thio)-N-(4-methoxyphenyl)acetamide
2-(3-cyano-4,6-dimethyl(2-pyridylthio))-N-(4-methoxyphenyl)acetamide
2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
2-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01248660 [DBID]
EU-0084055 [DBID]
ZINC02821013 [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: 563.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.5±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 90.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 111.52
    ACD/KOC (pH 5.5): 1016.49
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 111.53
    ACD/KOC (pH 7.4): 1016.54
    Polar Surface Area: 100 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 61.3±5.0 dyne/cm
    Molar Volume: 258.0±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-011  (Modified Grain method)
    Subcooled liquid VP: 7.4E-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):  16.93
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -13.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1955
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9171  (months      )
   Biowin4 (Primary Survey Model) :   3.4369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2720
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1870
 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):  9.87E-007 Pa (7.4E-009 mm Hg)
  Log Koa (Koawin est  ): 16.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  9.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6852 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3418
      Log Koc:  3.534 

 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 = 1.494 (BCF = 31.22)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.273E+012  hours   (9.472E+010 days)
    Half-Life from Model Lake :  2.48E+013  hours   (1.033E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       4.32e-007       12.4         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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