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Search term: VXEBRGJIVQXCPP (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-{[4-(4-Propionyl-1-piperazinyl)phenyl]carbamothioyl}propanamide | C17H24N4O2S

N-{[4-(4-Propionyl-1-piperazinyl)phenyl]carbamothioyl}propanamide

  • Molecular FormulaC17H24N4O2S
  • Average mass348.463 Da
  • Monoisotopic mass348.161987 Da
  • ChemSpider ID2637597

More details:






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

N-{[4-(4-Propionyl-1-piperazinyl)phenyl]carbamothioyl}propanamid [German] [ACD/IUPAC Name]
N-{[4-(4-Propionyl-1-piperazinyl)phenyl]carbamothioyl}propanamide [ACD/IUPAC Name]
N-{[4-(4-Propionyl-1-pipérazinyl)phényl]carbamothioyl}propanamide [French] [ACD/IUPAC Name]
N-{[4-(4-Propionylpiperazin-1-yl)phenyl]carbamothioyl}propanamide
Propanamide, N-[[[4-[4-(1-oxopropyl)-1-piperazinyl]phenyl]amino]thioxomethyl]- [ACD/Index Name]
1-Propionyl-3-[4-(4-propionyl-piperazin-1-yl)-phenyl]-thiourea
3-PROPANOYL-1-[4-(4-PROPANOYLPIPERAZIN-1-YL)PHENYL]THIOUREA
847500-78-1 [RN]
N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
N-{[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl}propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04121345 [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: 1.618
    Molar Refractivity: 98.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 2.51
    ACD/KOC (pH 5.5): 67.16
    ACD/LogD (pH 7.4): 0.83
    ACD/BCF (pH 7.4): 2.52
    ACD/KOC (pH 7.4): 67.29
    Polar Surface Area: 97 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 280.4±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) =  1.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  548.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  235.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.87E-012  (Modified Grain method)
        Subcooled liquid VP: 1.63E-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):  187.4
           log Kow used: 1.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  28.732 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.37E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.170E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.79  (KowWin est)
      Log Kaw used:  -12.658  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.448
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0068
       Biowin2 (Non-Linear Model)     :   0.9804
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0117  (months      )
       Biowin4 (Primary Survey Model) :   3.6733  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1819
       Biowin6 (MITI Non-Linear Model):   0.0326
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.9113
     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):  2.17E-007 Pa (1.63E-009 mm Hg)
      Log Koa (Koawin est  ): 14.448
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  13.8 
           Octanol/air (Koa) model:  68.9 
       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 = 253.7502 E-12 cm3/molecule-sec
          Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.506 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    :  571.3
          Log Koc:  2.757 
    
     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 = 0.678 (BCF = 4.768)
           log Kow used: 1.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.035E+011  hours   (8.48E+009 days)
        Half-Life from Model Lake :  2.22E+012  hours   (9.251E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.09  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.00  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       3.65e-005       1.01         1000       
       Water     27.9            1.44e+003    1000       
       Soil      72              2.88e+003    1000       
       Sediment  0.0885          1.3e+004     0          
         Persistence Time: 1.7e+003 hr
    
    
    
    
                        

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