ChemSpider 2D Image | N-{[4-(4-Isobutyryl-1-piperazinyl)phenyl]carbamothioyl}-4-methylbenzamide | C23H28N4O2S

N-{[4-(4-Isobutyryl-1-piperazinyl)phenyl]carbamothioyl}-4-methylbenzamide

  • Molecular FormulaC23H28N4O2S
  • Average mass424.559 Da
  • Monoisotopic mass424.193298 Da
  • ChemSpider ID1165142

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

Benzamide, 4-methyl-N-[[[4-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[4-(4-Isobutyryl-1-piperazinyl)phenyl]carbamothioyl}-4-methylbenzamid [German] [ACD/IUPAC Name]
N-{[4-(4-Isobutyryl-1-piperazinyl)phenyl]carbamothioyl}-4-methylbenzamide [ACD/IUPAC Name]
N-{[4-(4-Isobutyryl-1-pipérazinyl)phényl]carbamothioyl}-4-méthylbenzamide [French] [ACD/IUPAC Name]
N-{[4-(4-Isobutyrylpiperazin-1-yl)phenyl]carbamothioyl}-4-methylbenzamide
1-[4-(4-Isobutyryl-piperazin-1-yl)-phenyl]-3-(4-methyl-benzoyl)-thiourea
3-(4-METHYLBENZOYL)-1-{4-[4-(2-METHYLPROPANOYL)PIPERAZIN-1-YL]PHENYL}THIOUREA
4-methyl-N-({4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl}carbamothioyl)benzamide
4-methyl-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
672921-17-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01266128 [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: 1.639
    Molar Refractivity: 123.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.76
    ACD/KOC (pH 5.5): 544.54
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.07
    ACD/KOC (pH 7.4): 513.22
    Polar Surface Area: 97 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 342.9±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-014  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.5985
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.950E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -13.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0253
   Biowin2 (Non-Linear Model)     :   0.9680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7687  (months      )
   Biowin4 (Primary Survey Model) :   3.4950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1196
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8827
 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):  2.15E-009 Pa (1.61E-011 mm Hg)
  Log Koa (Koawin est  ): 17.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+003 
       Octanol/air (Koa) model:  7.41E+004 
   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 = 253.9402 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 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    :  7200
      Log Koc:  3.857 

 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 = 2.506 (BCF = 320.8)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+012  hours   (4.296E+010 days)
    Half-Life from Model Lake : 1.125E+013  hours   (4.687E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000553        1.01         1000       
   Water     8.37            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.7             1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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