ChemSpider 2D Image | 2-methoxy-N-(4-methylphenyl)-4-(methylthio)benzamide | C16H17NO2S

2-methoxy-N-(4-methylphenyl)-4-(methylthio)benzamide

  • Molecular FormulaC16H17NO2S
  • Average mass287.377 Da
  • Monoisotopic mass287.097992 Da
  • ChemSpider ID735825

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

2-Methoxy-N-(4-methylphenyl)-4-(methylsulfanyl)benzamid [German] [ACD/IUPAC Name]
2-Methoxy-N-(4-methylphenyl)-4-(methylsulfanyl)benzamide [ACD/IUPAC Name]
2-Méthoxy-N-(4-méthylphényl)-4-(méthylsulfanyl)benzamide [French] [ACD/IUPAC Name]
2-methoxy-N-(4-methylphenyl)-4-(methylthio)benzamide
Benzamide, 2-methoxy-N-(4-methylphenyl)-4-(methylthio)- [ACD/Index Name]
(2-methoxy-4-methylthiophenyl)-N-(4-methylphenyl)carboxamide
2-methoxy-4-(methylthio)-N-(p-tolyl)benzamide
2-Methoxy-4-methylsulfanyl-N-p-tolyl-benzamide
2-methoxy-N-(4-methylphenyl)-4-methylsulfanylbenzamide
335205-33-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15442623 [DBID]
BAS 02258303 [DBID]
ZINC00372702 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 387.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 188.4±27.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 83.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 345.11
    ACD/KOC (pH 5.5): 2281.76
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 345.11
    ACD/KOC (pH 7.4): 2281.76
    Polar Surface Area: 64 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 50.6±5.0 dyne/cm
    Molar Volume: 239.4±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3E-007 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):  6.413
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.031E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -10.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0075
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2789
   Biowin6 (MITI Non-Linear Model):   0.0851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7527
 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):  4E-005 Pa (3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.6278 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1337
      Log Koc:  3.126 

 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 = 2.325 (BCF = 211.5)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.278E+008  hours   (1.783E+007 days)
    Half-Life from Model Lake : 4.667E+009  hours   (1.945E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       8.06e-005       1.79         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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