ChemSpider 2D Image | 4-Methyl-N-{[4-(4-morpholinyl)phenyl]carbamothioyl}benzamide | C19H21N3O2S

4-Methyl-N-{[4-(4-morpholinyl)phenyl]carbamothioyl}benzamide

  • Molecular FormulaC19H21N3O2S
  • Average mass355.454 Da
  • Monoisotopic mass355.135437 Da
  • ChemSpider ID2068498

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

4-Methyl-N-{[4-(4-morpholinyl)phenyl]carbamothioyl}benzamid [German] [ACD/IUPAC Name]
4-Methyl-N-{[4-(4-morpholinyl)phenyl]carbamothioyl}benzamide [ACD/IUPAC Name]
4-Méthyl-N-{[4-(4-morpholinyl)phényl]carbamothioyl}benzamide [French] [ACD/IUPAC Name]
4-methyl-N-{[4-(morpholin-4-yl)phenyl]carbamothioyl}benzamide
Benzamide, 4-methyl-N-[[[4-(4-morpholinyl)phenyl]amino]thioxomethyl]- [ACD/Index Name]
(4-methylphenyl)-N-{[(4-morpholin-4-ylphenyl)amino]thioxomethyl}carboxamide
1-(4-Methyl-benzoyl)-3-(4-morpholin-4-yl-phenyl)-thiourea
3-(4-methylbenzoyl)-1-[4-(morpholin-4-yl)phenyl]thiourea
300672-98-4 [RN]
4-methyl-N-((4-morpholinophenyl)carbamothioyl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01218605 [DBID]
ZINC03953496 [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: 1.662
    Molar Refractivity: 103.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 8.81
    ACD/KOC (pH 5.5): 112.25
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 30.12
    ACD/KOC (pH 7.4): 383.64
    Polar Surface Area: 86 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 278.2±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  3.218
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -12.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5007
   Biowin2 (Non-Linear Model)     :   0.1504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9669  (months      )
   Biowin4 (Primary Survey Model) :   3.3795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0107
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2470
 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):  2.48E-007 Pa (1.86E-009 mm Hg)
  Log Koa (Koawin est  ): 16.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.1 
       Octanol/air (Koa) model:  5.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.4550 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.459 Min
   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    :  298.4
      Log Koc:  2.475 

 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 = 2.232 (BCF = 170.5)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.643E+011  hours   (6.844E+009 days)
    Half-Life from Model Lake : 1.792E+012  hours   (7.467E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       2.35e-005       0.915        1000       
   Water     8.74            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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