ChemSpider 2D Image | 3-Chloro-N-{2-[(mesitylmethyl)sulfanyl]-2-methylpropyl}propanamide | C17H26ClNOS

3-Chloro-N-{2-[(mesitylmethyl)sulfanyl]-2-methylpropyl}propanamide

  • Molecular FormulaC17H26ClNOS
  • Average mass327.912 Da
  • Monoisotopic mass327.142365 Da
  • ChemSpider ID3475450

More details:

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

3-Chlor-N-{2-[(mesitylmethyl)sulfanyl]-2-methylpropyl}propanamid [German] [ACD/IUPAC Name]
3-Chloro-N-{2-[(mesitylmethyl)sulfanyl]-2-methylpropyl}propanamide [ACD/IUPAC Name]
3-Chloro-N-{2-[(mésitylméthyl)sulfanyl]-2-méthylpropyl}propanamide [French] [ACD/IUPAC Name]
Propanamide, 3-chloro-N-[2-methyl-2-[[(2,4,6-trimethylphenyl)methyl]thio]propyl]- [ACD/Index Name]
338962-63-3 [RN]
3-CHLORO-N-(2-((MESITYLMETHYL)SULFANYL)-2-METHYLPROPYL)PROPANAMIDE
3-chloro-N-(2-methyl-2-{[(2,4,6-trimethylphenyl)methyl]sulfanyl}propyl)propanamide
MFCD00975577 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 494.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 253.1±28.7 °C
    Index of Refraction: 1.540
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2287.43
    ACD/KOC (pH 5.5): 8835.20
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2287.43
    ACD/KOC (pH 7.4): 8835.21
    Polar Surface Area: 54 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 301.5±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-009  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.6093
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2831 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.656E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -8.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.3098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8105  (months      )
   Biowin4 (Primary Survey Model) :   3.1204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1661
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4754
 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):  3.09E-005 Pa (2.32E-007 mm Hg)
  Log Koa (Koawin est  ): 13.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.097 
       Octanol/air (Koa) model:  13.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.778 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8392 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.434E+004
      Log Koc:  4.871 

 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 = 3.032 (BCF = 1078)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.409E+007  hours   (1.42E+006 days)
    Half-Life from Model Lake : 3.719E+008  hours   (1.55E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.000749        4.02         1000       
   Water     6.73            1.44e+003    1000       
   Soil      78.5            2.88e+003    1000       
   Sediment  14.8            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

    Click to predict properties on the Chemicalize site


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