ChemSpider 2D Image | 2-((4-Chlorophenyl)thio)-N-(2,5-dimethoxyphenyl)acetamide | C16H16ClNO3S

2-((4-Chlorophenyl)thio)-N-(2,5-dimethoxyphenyl)acetamide

  • Molecular FormulaC16H16ClNO3S
  • Average mass337.821 Da
  • Monoisotopic mass337.053955 Da
  • ChemSpider ID739703

More details:






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

2-((4-Chlorophenyl)thio)-N-(2,5-dimethoxyphenyl)acetamide
2-[(4-Chlorophenyl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(4-Chlorophényl)sulfanyl]-N-(2,5-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[(4-Chlorphenyl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
333454-64-1 [RN]
Acetamide, 2-[(4-chlorophenyl)thio]-N-(2,5-dimethoxyphenyl)- [ACD/Index Name]
MFCD02576665 [MDL number]
2-(4-Chloro-phenylsulfanyl)-N-(2,5-dimethoxy-phenyl)-acetamide
2-[(4-chlorophenyl)thio]-N-(2,5-dimethoxyphenyl)acetamide
JS-2581

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

AG-690/15440362 [DBID]
BAS 02198727 [DBID]
ZINC00379553 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 505.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.8±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 90.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2709.44
    ACD/KOC (pH 5.5): 9973.44
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2709.55
    ACD/KOC (pH 7.4): 9973.82
    Polar Surface Area: 73 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 54.4±5.0 dyne/cm
    Molar Volume: 256.9±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) =  3.10
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  489.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  207.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.91E-010  (Modified Grain method)
        Subcooled liquid VP: 5.1E-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):  16.39
           log Kow used: 3.10 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1588 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.41E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.603E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.10  (KowWin est)
      Log Kaw used:  -11.856  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.956
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8783
       Biowin2 (Non-Linear Model)     :   0.9672
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0756  (months      )
       Biowin4 (Primary Survey Model) :   3.5547  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3381
       Biowin6 (MITI Non-Linear Model):   0.0688
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5792
     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):  6.8E-006 Pa (5.1E-008 mm Hg)
      Log Koa (Koawin est  ): 14.956
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.441 
           Octanol/air (Koa) model:  222 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.941 
           Mackay model           :  0.972 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 129.2448 E-12 cm3/molecule-sec
          Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.993 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2481
          Log Koc:  3.395 
    
     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 = 1.690 (BCF = 48.98)
           log Kow used: 3.10 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.156E+010  hours   (1.315E+009 days)
        Half-Life from Model Lake : 3.443E+011  hours   (1.434E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.64  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.50  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       4.24e-006       1.99         1000       
       Water     10.3            1.44e+003    1000       
       Soil      89.4            2.88e+003    1000       
       Sediment  0.327           1.3e+004     0          
         Persistence Time: 2.72e+003 hr
    
    
    
    
                        

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