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ChemSpider 2D Image | 2-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)acetamide | C17H17N3OS

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

  • Molecular FormulaC17H17N3OS
  • Average mass311.401 Da
  • Monoisotopic mass311.109222 Da
  • ChemSpider ID482876

More details:






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

2-[(3-Cyan-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(3-Cyano-4,6-diméthyl-2-pyridinyl)sulfanyl]-N-(2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-N-(2-methylphenyl)- [ACD/Index Name]
2-((3-Cyano-4,6-dimethylpyridin-2-yl)thio)-N-(o-tolyl)acetamide
2-(3-cyano-4,6-dimethyl(2-pyridylthio))-N-(2-methylphenyl)acetamide
2-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-N-o-tolyl-acetamide
2-[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
306744-48-9 [RN]
Acetamide, 2-(3-cyano-4,6-dimethylpyrid-2-yl)thio-N-(2-tolyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0766/0035819 [DBID]
BAS 01248672 [DBID]
ZINC00050460 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.6±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 88.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 144.90
ACD/KOC (pH 5.5): 1226.01
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 144.90
ACD/KOC (pH 7.4): 1226.06
Polar Surface Area: 91 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 251.9±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-010  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  25.49
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.138E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -12.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1259
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9357  (months      )
   Biowin4 (Primary Survey Model) :   3.3144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1654
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6572
 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):  2E-006 Pa (1.5E-008 mm Hg)
  Log Koa (Koawin est  ): 15.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5 
       Octanol/air (Koa) model:  388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9633 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7940
      Log Koc:  3.900 

 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 = 1.420 (BCF = 26.29)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.188E+011  hours   (4.948E+009 days)
    Half-Life from Model Lake : 1.296E+012  hours   (5.398E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       3.98e-006       10.7         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr




                    

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