ChemSpider 2D Image | N-{2-[(2-Methylbenzyl)sulfanyl]ethyl}-4-(2-methyl-2-propanyl)benzamide | C21H27NOS

N-{2-[(2-Methylbenzyl)sulfanyl]ethyl}-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC21H27NOS
  • Average mass341.510 Da
  • Monoisotopic mass341.181335 Da
  • ChemSpider ID1625032

More details:






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

Benzamide, 4-(1,1-dimethylethyl)-N-[2-[[(2-methylphenyl)methyl]thio]ethyl]- [ACD/Index Name]
N-{2-[(2-Methylbenzyl)sulfanyl]ethyl}-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-{2-[(2-Methylbenzyl)sulfanyl]ethyl}-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-{2-[(2-Méthylbenzyl)sulfanyl]éthyl}-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
4-TERT-BUTYL-N-(2-{[(2-METHYLPHENYL)METHYL]SULFANYL}ETHYL)BENZAMIDE
4-tert-Butyl-N-[2-(2-methyl-benzylsulfanyl)-ethyl]-benzamide
4-tert-butyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
4-tert-butyl-N-{2-[(2-methylbenzyl)sulfanyl]ethyl}benzamide
4-tert-butyl-N-{2-[(2-methylbenzyl)thio]ethyl}benzamide
530138-73-9 [RN]

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

ZINC02813128 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 507.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.5±28.7 °C
    Index of Refraction: 1.568
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8392.83
    ACD/KOC (pH 5.5): 22403.90
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8392.83
    ACD/KOC (pH 7.4): 22403.90
    Polar Surface Area: 54 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 320.4±3.0 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) =  5.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  492.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  209.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.57E-010  (Modified Grain method)
        Subcooled liquid VP: 4.13E-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):  0.05822
           log Kow used: 5.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.050608 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.58E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.527E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.95  (KowWin est)
      Log Kaw used:  -9.190  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.140
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6658
       Biowin2 (Non-Linear Model)     :   0.4266
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1033  (months      )
       Biowin4 (Primary Survey Model) :   3.3385  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0420
       Biowin6 (MITI Non-Linear Model):   0.0182
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3953
     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):  5.51E-006 Pa (4.13E-008 mm Hg)
      Log Koa (Koawin est  ): 15.140
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.545 
           Octanol/air (Koa) model:  339 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.952 
           Mackay model           :  0.978 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  38.9115 E-12 cm3/molecule-sec
          Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.299 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.229E+005
          Log Koc:  5.348 
    
     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 = 3.879 (BCF = 7562)
           log Kow used: 5.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.848E+007  hours   (2.853E+006 days)
        Half-Life from Model Lake : 7.471E+008  hours   (3.113E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              91.93  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.16  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       0.00126         6.6          1000       
       Water     2.53            1.44e+003    1000       
       Soil      50.9            2.88e+003    1000       
       Sediment  46.5            1.3e+004     0          
         Persistence Time: 5.11e+003 hr
    
    
    
    
                        

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