ChemSpider 2D Image | N-(2,4-Dimethyl-3-pentanyl)-N~2~-(2-methylphenyl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide | C23H32N2O3S

N-(2,4-Dimethyl-3-pentanyl)-N2-(2-methylphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide

  • Molecular FormulaC23H32N2O3S
  • Average mass416.577 Da
  • Monoisotopic mass416.213348 Da
  • ChemSpider ID1706685

More details:

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

Acetamide, N-[2-methyl-1-(1-methylethyl)propyl]-2-[(2-methylphenyl)[(4-methylphenyl)sulfonyl]amino]- [ACD/Index Name]
N-(2,4-Dimethyl-3-pentanyl)-N2-(2-methylphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethyl-3-pentanyl)-N2-(2-methylphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N-(2,4-Diméthyl-3-pentanyl)-N2-(2-méthylphényl)-N2-[(4-méthylphényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
426222-03-9 [RN]
N-(1-Isopropyl-2-methyl-propyl)-2-[(toluene-4-sulfonyl)-o-tolyl-amino]-acetamide
N-(2,4-dimethylpentan-3-yl)-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
N-(2,4-dimethylpentan-3-yl)-N2-(2-methylphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide
N1-(1-isopropyl-2-methylpropyl)-N2-(2-methylphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide

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

ZINC02983780 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.557
    Molar Refractivity: 118.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 590.79
    ACD/KOC (pH 5.5): 3352.70
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 590.79
    ACD/KOC (pH 7.4): 3352.70
    Polar Surface Area: 75 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 368.8±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-012  (Modified Grain method)
    Subcooled liquid VP: 5.3E-010 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):  0.05133
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.403E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -8.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8687
   Biowin2 (Non-Linear Model)     :   0.7188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0747  (months      )
   Biowin4 (Primary Survey Model) :   3.3151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3529
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0286
 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):  7.07E-008 Pa (5.3E-010 mm Hg)
  Log Koa (Koawin est  ): 13.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.5 
       Octanol/air (Koa) model:  8.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0709 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.212E+005
      Log Koc:  5.083 

 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 = 3.513 (BCF = 3258)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.637E+006  hours   (2.349E+005 days)
    Half-Life from Model Lake : 6.149E+007  hours   (2.562E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.0632          5.57         1000       
   Water     5.24            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  42.4            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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