ChemSpider 2D Image | 2-(4-Isopropylphenoxy)-N-[4-(isopropylsulfamoyl)phenyl]acetamide | C20H26N2O4S

2-(4-Isopropylphenoxy)-N-[4-(isopropylsulfamoyl)phenyl]acetamide

  • Molecular FormulaC20H26N2O4S
  • Average mass390.496 Da
  • Monoisotopic mass390.161316 Da
  • ChemSpider ID1662659

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

2-(4-Isopropylphenoxy)-N-[4-(isopropylsulfamoyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Isopropylphenoxy)-N-[4-(isopropylsulfamoyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Isopropylphénoxy)-N-[4-(isopropylsulfamoyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[4-[[(1-methylethyl)amino]sulfonyl]phenyl]-2-[4-(1-methylethyl)phenoxy]- [ACD/Index Name]
2-(4-Isopropyl-phenoxy)-N-(4-isopropylsulfamoyl-phenyl)-acetamide
2-(4-propan-2-ylphenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
2-[4-(propan-2-yl)phenoxy]-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
2-[4-(PROPAN-2-YL)PHENOXY]-N-{4-[(PROPAN-2-YL)SULFAMOYL]PHENYL}ACETAMIDE
714204-28-1 [RN]
AC1M4235
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42685728 [DBID]
ZINC02871224 [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: 1.569
    Molar Refractivity: 106.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 258.84
    ACD/KOC (pH 5.5): 1857.19
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 258.83
    ACD/KOC (pH 7.4): 1857.13
    Polar Surface Area: 93 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 325.0±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-012  (Modified Grain method)
    Subcooled liquid VP: 7.29E-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):  0.3161
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.397E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9584
   Biowin2 (Non-Linear Model)     :   0.9517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1490  (months      )
   Biowin4 (Primary Survey Model) :   3.4984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0714
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8567
 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):  9.72E-008 Pa (7.29E-010 mm Hg)
  Log Koa (Koawin est  ): 16.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.9 
       Octanol/air (Koa) model:  2.94E+003 
   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 =  53.4561 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.272E+004
      Log Koc:  4.104 

 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 = 2.947 (BCF = 885.2)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+010  hours   (4.304E+008 days)
    Half-Life from Model Lake : 1.127E+011  hours   (4.696E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.000914        4.8          1000       
   Water     7.08            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.23e+003 hr

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