ChemSpider 2D Image | N-(2,4-Dimethyl-3-pentanyl)-4-[(4-methylbenzyl)(methylsulfonyl)amino]benzamide | C23H32N2O3S

N-(2,4-Dimethyl-3-pentanyl)-4-[(4-methylbenzyl)(methylsulfonyl)amino]benzamide

  • Molecular FormulaC23H32N2O3S
  • Average mass416.577 Da
  • Monoisotopic mass416.213348 Da
  • ChemSpider ID1108907

More details:

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

Benzamide, N-[2-methyl-1-(1-methylethyl)propyl]-4-[[(4-methylphenyl)methyl](methylsulfonyl)amino]- [ACD/Index Name]
N-(2,4-Dimethyl-3-pentanyl)-4-[(4-methylbenzyl)(methylsulfonyl)amino]benzamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethyl-3-pentanyl)-4-[(4-methylbenzyl)(methylsulfonyl)amino]benzamide [ACD/IUPAC Name]
N-(2,4-Diméthyl-3-pentanyl)-4-[(4-méthylbenzyl)(méthylsulfonyl)amino]benzamide [French] [ACD/IUPAC Name]
530130-46-2 [RN]
N-(1-isopropyl-2-methylpropyl)-4-[(4-methylbenzyl)(methylsulfonyl)amino]benzamide
N-(1-Isopropyl-2-methyl-propyl)-4-[methanesulfonyl-(4-methyl-benzyl)-amino]-benzamide
N-(2,4-dimethylpentan-3-yl)-4-[(4-methylbenzyl)(methylsulfonyl)amino]benzamide
N-(2,4-dimethylpentan-3-yl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide

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

ZINC01152832 [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: 1.563
    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: 4.84
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 774.98
    ACD/KOC (pH 5.5): 4071.53
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 774.98
    ACD/KOC (pH 7.4): 4071.53
    Polar Surface Area: 75 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 366.0±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) =  5.93

 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):  0.02093
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.892E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -9.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.5894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1495  (months      )
   Biowin4 (Primary Survey Model) :   3.3836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4990
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7698
 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  ): 15.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.5 
       Octanol/air (Koa) model:  486 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3785 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.548 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    :  4.658E+004
      Log Koc:  4.668 

 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 = 3.864 (BCF = 7317)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+008  hours   (4.742E+006 days)
    Half-Life from Model Lake : 1.242E+009  hours   (5.173E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.0298          5.1          1000       
   Water     2.91            1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  51.9            1.3e+004     0          
     Persistence Time: 4.29e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement