ChemSpider 2D Image | N-(2,6-Dimethylphenyl)-4-{[(4-methylphenyl)sulfanyl]methyl}benzamide | C23H23NOS

N-(2,6-Dimethylphenyl)-4-{[(4-methylphenyl)sulfanyl]methyl}benzamide

  • Molecular FormulaC23H23NOS
  • Average mass361.500 Da
  • Monoisotopic mass361.150024 Da
  • ChemSpider ID1659281

More details:

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

Benzamide, N-(2,6-dimethylphenyl)-4-[[(4-methylphenyl)thio]methyl]- [ACD/Index Name]
N-(2,6-Dimethylphenyl)-4-{[(4-methylphenyl)sulfanyl]methyl}benzamid [German] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-4-{[(4-methylphenyl)sulfanyl]methyl}benzamide [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-4-{[(4-méthylphényl)sulfanyl]méthyl}benzamide [French] [ACD/IUPAC Name]
714259-79-7 [RN]
N-(2,6-dimethylphenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide
N-(2,6-dimethylphenyl)-4-{[(4-methylphenyl)thio]methyl}benzamide
N-(2,6-Dimethyl-phenyl)-4-p-tolylsulfanylmethyl-benzamide

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

ZINC02866489 [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: 458.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.2±28.7 °C
    Index of Refraction: 1.640
    Molar Refractivity: 111.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4568.24
    ACD/KOC (pH 5.5): 14495.78
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4568.24
    ACD/KOC (pH 7.4): 14495.76
    Polar Surface Area: 54 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 52.7±5.0 dyne/cm
    Molar Volume: 308.2±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-011  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  0.1006
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00077384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.383E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -9.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9496
   Biowin2 (Non-Linear Model)     :   0.9087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1215  (months      )
   Biowin4 (Primary Survey Model) :   3.3260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0776
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9042
 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):  3.07E-007 Pa (2.3E-009 mm Hg)
  Log Koa (Koawin est  ): 15.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78 
       Octanol/air (Koa) model:  527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1785 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.023E+005
      Log Koc:  5.306 

 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 = 3.555 (BCF = 3593)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.884E+008  hours   (1.202E+007 days)
    Half-Life from Model Lake : 3.146E+009  hours   (1.311E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.00646         5.56         1000       
   Water     4.03            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  36.6            1.3e+004     0          
     Persistence Time: 4.2e+003 hr

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