ChemSpider 2D Image | N-{4-[(2,4,4-Trimethyl-2-pentanyl)sulfamoyl]phenyl}acetamide | C16H26N2O3S

N-{4-[(2,4,4-Trimethyl-2-pentanyl)sulfamoyl]phenyl}acetamide

  • Molecular FormulaC16H26N2O3S
  • Average mass326.454 Da
  • Monoisotopic mass326.166412 Da
  • ChemSpider ID1042703

More details:

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

Acetamide, N-[4-[[(1,1,3,3-tetramethylbutyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(2,4,4-Trimethyl-2-pentanyl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(2,4,4-Trimethyl-2-pentanyl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(2,4,4-Triméthyl-2-pentanyl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
710974-68-8 [RN]
MFCD05092419
N-(4-{[(1,1,3,3-tetramethylbutyl)amino]sulfonyl}phenyl)acetamide
N-[4-(1,1,3,3-Tetramethyl-butylsulfamoyl)-phenyl]-acetamide
N-[4-(2,4,4-trimethylpentan-2-ylsulfamoyl)phenyl]acetamide
N-{4-[(2,4,4-trimethylpentan-2-yl)sulfamoyl]phenyl}acetamide

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

ZINC01049150 [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: 1.531
    Molar Refractivity: 89.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 143.26
    ACD/KOC (pH 5.5): 1216.07
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 143.26
    ACD/KOC (pH 7.4): 1216.05
    Polar Surface Area: 84 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 288.8±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    Subcooled liquid VP: 9.03E-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):  4.347
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -9.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4344
   Biowin2 (Non-Linear Model)     :   0.0845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9993  (months      )
   Biowin4 (Primary Survey Model) :   3.2753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0875
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2334
 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):  1.2E-005 Pa (9.03E-008 mm Hg)
  Log Koa (Koawin est  ): 13.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  5.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0061 E-12 cm3/molecule-sec
      Half-Life =     2.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1681
      Log Koc:  3.226 

 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 = 2.271 (BCF = 186.6)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.37E+008  hours   (5.71E+006 days)
    Half-Life from Model Lake : 1.495E+009  hours   (6.229E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.000513        51.3         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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