ChemSpider 2D Image | N-(3-Methoxypropyl)-2-{4-[(2-methyl-2-propanyl)sulfamoyl]phenoxy}acetamide | C16H26N2O5S

N-(3-Methoxypropyl)-2-{4-[(2-methyl-2-propanyl)sulfamoyl]phenoxy}acetamide

  • Molecular FormulaC16H26N2O5S
  • Average mass358.453 Da
  • Monoisotopic mass358.156250 Da
  • ChemSpider ID3432859

More details:

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

Acetamide, 2-[4-[[(1,1-dimethylethyl)amino]sulfonyl]phenoxy]-N-(3-methoxypropyl)- [ACD/Index Name]
N-(3-Methoxypropyl)-2-{4-[(2-methyl-2-propanyl)sulfamoyl]phenoxy}acetamid [German] [ACD/IUPAC Name]
N-(3-Methoxypropyl)-2-{4-[(2-methyl-2-propanyl)sulfamoyl]phenoxy}acetamide [ACD/IUPAC Name]
N-(3-Méthoxypropyl)-2-{4-[(2-méthyl-2-propanyl)sulfamoyl]phénoxy}acétamide [French] [ACD/IUPAC Name]
2-(4-tert-Butylsulfamoyl-phenoxy)-N-(3-methoxy-propyl)-acetamide
2-[4-(tert-butylsulfamoyl)phenoxy]-N-(3-methoxypropyl)acetamide
764709-16-2 [RN]

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

ZINC04682226 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.513
    Molar Refractivity: 92.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.52
    ACD/KOC (pH 5.5): 174.67
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.52
    ACD/KOC (pH 7.4): 174.67
    Polar Surface Area: 102 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 308.4±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  315.2
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4685.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -12.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3877
   Biowin2 (Non-Linear Model)     :   0.0916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0739  (months      )
   Biowin4 (Primary Survey Model) :   3.4499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2689
   Biowin6 (MITI Non-Linear Model):   0.0454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7413
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  27.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4408 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  477.2
      Log Koc:  2.679 

 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 = 0.420 (BCF = 2.631)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.774E+011  hours   (7.39E+009 days)
    Half-Life from Model Lake : 1.935E+012  hours   (8.062E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       6.67e-006       8.16         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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