ChemSpider 2D Image | N-(4-Chloro-2-methoxy-5-methylphenyl)-2-[(4-methylphenyl)sulfanyl]acetamide | C17H18ClNO2S

N-(4-Chloro-2-methoxy-5-methylphenyl)-2-[(4-methylphenyl)sulfanyl]acetamide

  • Molecular FormulaC17H18ClNO2S
  • Average mass335.848 Da
  • Monoisotopic mass335.074677 Da
  • ChemSpider ID844576

More details:

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

Acetamide, N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-methylphenyl)thio]- [ACD/Index Name]
N-(4-Chlor-2-methoxy-5-methylphenyl)-2-[(4-methylphenyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-methoxy-5-methylphenyl)-2-[(4-methylphenyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Chloro-2-méthoxy-5-méthylphényl)-2-[(4-méthylphényl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
714279-60-4 [RN]
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methylphenyl)sulfanylacetamide
N-(4-chloro-2-methoxy-5-methyl-phenyl)-2-(p-tolylthio)acetamide
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-methylphenyl)thio]acetamide
N-(4-Chloro-2-methoxy-5-methyl-phenyl)-2-p-tolylsulfanyl-acetamide

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

MLS000581737 [DBID]
SMR000200669 [DBID]
ZINC00615791 [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: 481.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.3±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 92.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4482.69
    ACD/KOC (pH 5.5): 14300.81
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4482.75
    ACD/KOC (pH 7.4): 14300.98
    Polar Surface Area: 64 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 51.9±5.0 dyne/cm
    Molar Volume: 266.6±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-010  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  2.295
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -10.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8566
   Biowin2 (Non-Linear Model)     :   0.9103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9884  (months      )
   Biowin4 (Primary Survey Model) :   3.3433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2231
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3258
 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):  6.97E-006 Pa (5.23E-008 mm Hg)
  Log Koa (Koawin est  ): 14.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6760 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9334
      Log Koc:  3.970 

 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 = 2.471 (BCF = 295.5)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.528E+009  hours   (6.369E+007 days)
    Half-Life from Model Lake : 1.667E+010  hours   (6.947E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       7.83e-005       8.1          1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.35            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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