ChemSpider 2D Image | N-Methyl-N-(4-{[(phenoxyacetyl)carbamothioyl]amino}phenyl)acetamide | C18H19N3O3S

N-Methyl-N-(4-{[(phenoxyacetyl)carbamothioyl]amino}phenyl)acetamide

  • Molecular FormulaC18H19N3O3S
  • Average mass357.427 Da
  • Monoisotopic mass357.114716 Da
  • ChemSpider ID857341

More details:






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

Acetamide, N-methyl-N-[4-[[[(2-phenoxyacetyl)amino]thioxomethyl]amino]phenyl]- [ACD/Index Name]
N-Méthyl-N-(4-{[(2-phénoxyacétyl)carbamothioyl]amino}phényl)acétamide [French] [ACD/IUPAC Name]
N-Methyl-N-(4-{[(phenoxyacetyl)carbamothioyl]amino}phenyl)acetamid [German] [ACD/IUPAC Name]
N-Methyl-N-(4-{[(phenoxyacetyl)carbamothioyl]amino}phenyl)acetamide [ACD/IUPAC Name]
200630-59-7 [RN]
AC1LKEGD
acetamide, N-[[[4-(acetylmethylamino)phenyl]amino]thioxomethyl]-2-phenoxy-
AGN-PC-0JZ1B7
AKOS000493282
ARONIS003459
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41572047 [DBID]
ZINC00641539 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.665
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.97
    ACD/KOC (pH 5.5): 205.64
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.05
    ACD/KOC (pH 7.4): 189.85
    Polar Surface Area: 103 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 272.8±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) =  2.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  565.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  243.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.56E-012  (Modified Grain method)
        Subcooled liquid VP: 5.89E-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):  69.41
           log Kow used: 2.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.0754 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.22E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.735E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.23  (KowWin est)
      Log Kaw used:  -10.881  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.111
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4678
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2106  (months      )
       Biowin4 (Primary Survey Model) :   4.0304  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3481
       Biowin6 (MITI Non-Linear Model):   0.0942
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4634
     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):  7.85E-008 Pa (5.89E-010 mm Hg)
      Log Koa (Koawin est  ): 13.111
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  38.2 
           Octanol/air (Koa) model:  3.17 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  54.2518 E-12 cm3/molecule-sec
          Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.366 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    :  515
          Log Koc:  2.712 
    
     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 = 1.018 (BCF = 10.43)
           log Kow used: 2.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.438E+009  hours   (1.432E+008 days)
        Half-Life from Model Lake :  3.75E+010  hours   (1.563E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.52  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.42  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       0.00489         4.73         1000       
       Water     18.8            1.44e+003    1000       
       Soil      81.1            2.88e+003    1000       
       Sediment  0.102           1.3e+004     0          
         Persistence Time: 2.08e+003 hr
    
    
    
    
                        

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