ChemSpider 2D Image | 4-tert-Butyl-N-{[3-(propionylamino)phenyl]carbamothioyl}benzamide | C21H25N3O2S

4-tert-Butyl-N-{[3-(propionylamino)phenyl]carbamothioyl}benzamide

  • Molecular FormulaC21H25N3O2S
  • Average mass383.507 Da
  • Monoisotopic mass383.166748 Da
  • ChemSpider ID1123065

More details:






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

4-(2-Methyl-2-propanyl)-N-{[3-(propionylamino)phenyl]carbamothioyl}benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-{[3-(propionylamino)phenyl]carbamothioyl}benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-{[3-(propionylamino)phényl]carbamothioyl}benzamide [French] [ACD/IUPAC Name]
4-tert-Butyl-N-{[3-(propionylamino)phenyl]carbamothioyl}benzamide
Benzamide, 4-(1,1-dimethylethyl)-N-[[[3-[(1-oxopropyl)amino]phenyl]amino]thioxomethyl]- [ACD/Index Name]
356077-96-8 [RN]
4-tert-butyl-N-({[3-(propionylamino)phenyl]amino}carbonothioyl)benzamide
4-tert-butyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
4-tert-butyl-N-{[3-(propanoylamino)phenyl]carbamothioyl}benzamide
AC1LPYSS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01175384 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 113.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 264.87
ACD/KOC (pH 5.5): 1887.37
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 240.79
ACD/KOC (pH 7.4): 1715.79
Polar Surface Area: 102 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 314.9±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-014  (Modified Grain method)
    Subcooled liquid VP: 2.66E-011 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):  0.2177
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -10.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0115
   Biowin2 (Non-Linear Model)     :   0.9804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9769  (months      )
   Biowin4 (Primary Survey Model) :   3.7573  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1355
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2575
 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):  3.55E-009 Pa (2.66E-011 mm Hg)
  Log Koa (Koawin est  ): 15.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  846 
       Octanol/air (Koa) model:  1.65E+003 
   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 = 207.2327 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 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    :  3018
      Log Koc:  3.480 

 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 = 3.132 (BCF = 1355)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.295E+009  hours   (1.373E+008 days)
    Half-Life from Model Lake : 3.594E+010  hours   (1.498E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.0193          1.24         1000       
   Water     8.29            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  24.2            1.3e+004     0          
     Persistence Time: 2.42e+003 hr




                    

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