ChemSpider 2D Image | N-{[4-(Diethylsulfamoyl)phenyl]carbamothioyl}-2-(4-methoxyphenoxy)acetamide | C20H25N3O5S2

N-{[4-(Diethylsulfamoyl)phenyl]carbamothioyl}-2-(4-methoxyphenoxy)acetamide

  • Molecular FormulaC20H25N3O5S2
  • Average mass451.560 Da
  • Monoisotopic mass451.123566 Da
  • ChemSpider ID2594278

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

Acetamide, N-[[[4-[(diethylamino)sulfonyl]phenyl]amino]thioxomethyl]-2-(4-methoxyphenoxy)- [ACD/Index Name]
N-{[4-(Diethylsulfamoyl)phenyl]carbamothioyl}-2-(4-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
N-{[4-(Diethylsulfamoyl)phenyl]carbamothioyl}-2-(4-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-{[4-(Diéthylsulfamoyl)phényl]carbamothioyl}-2-(4-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
3-[4-(DIETHYLSULFAMOYL)PHENYL]-1-[2-(4-METHOXYPHENOXY)ACETYL]THIOUREA
587841-85-8 [RN]
AC1MOQRH
AGN-PC-0KSUMX
AKOS000494747
ARONIS004909
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41770245 [DBID]
ZINC08400543 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.610
    Molar Refractivity: 119.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 96.18
    ACD/KOC (pH 5.5): 913.75
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 81.85
    ACD/KOC (pH 7.4): 777.64
    Polar Surface Area: 137 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 343.8±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
    Subcooled liquid VP: 7.31E-012 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):  1.765
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.073E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -13.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2167
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9766  (months      )
   Biowin4 (Primary Survey Model) :   3.7613  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2277
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8678
 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):  9.75E-010 Pa (7.31E-012 mm Hg)
  Log Koa (Koawin est  ): 17.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E+003 
       Octanol/air (Koa) model:  4.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0309 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.291 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    :  1260
      Log Koc:  3.101 

 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 = 1.930 (BCF = 85.07)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.649E+012  hours   (1.52E+011 days)
    Half-Life from Model Lake :  3.98E+013  hours   (1.658E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.000393        4.58         1000       
   Water     9.37            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.659           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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