ChemSpider 2D Image | N-[(4-Acetylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide | C19H20N2O3S

N-[(4-Acetylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide

  • Molecular FormulaC19H20N2O3S
  • Average mass356.439 Da
  • Monoisotopic mass356.119476 Da
  • ChemSpider ID875609

More details:

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

Acetamide, N-[[(4-acetylphenyl)amino]thioxomethyl]-2-(2,5-dimethylphenoxy)- [ACD/Index Name]
N-[(4-Acetylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[(4-Acetylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-[(4-Acétylphényl)carbamothioyl]-2-(2,5-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
1-(4-Acetyl-phenyl)-3-[2-(2,5-dimethyl-phenoxy)-acetyl]-thiourea
642983-97-9 [RN]
AC1LK8TX
AGN-PC-0JZDSQ
AKOS000495520
ARONIS006224
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41561955 [DBID]
ZINC00675537 [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: 1.634
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 103.90
    ACD/KOC (pH 5.5): 965.96
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 95.65
    ACD/KOC (pH 7.4): 889.29
    Polar Surface Area: 100 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 285.3±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-011  (Modified Grain method)
    Subcooled liquid VP: 2.1E-009 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):  1.883
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.014E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -12.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2462
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0728  (months      )
   Biowin4 (Primary Survey Model) :   3.6622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4082
   Biowin6 (MITI Non-Linear Model):   0.1265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9787
 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):  2.8E-007 Pa (2.1E-009 mm Hg)
  Log Koa (Koawin est  ): 16.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.7 
       Octanol/air (Koa) model:  3.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.8513 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.3
      Log Koc:  2.343 

 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 = 1.596 (BCF = 39.46)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.757E+010  hours   (2.399E+009 days)
    Half-Life from Model Lake : 6.281E+011  hours   (2.617E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       5.8e-005        2.18         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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