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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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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