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ChemSpider 2D Image | N-({4-[4-(2-Furoyl)-1-piperazinyl]phenyl}carbamothioyl)-4-isopropoxybenzamide | C26H28N4O4S

N-({4-[4-(2-Furoyl)-1-piperazinyl]phenyl}carbamothioyl)-4-isopropoxybenzamide

  • Molecular FormulaC26H28N4O4S
  • Average mass492.590 Da
  • Monoisotopic mass492.183136 Da
  • ChemSpider ID12809271

More details:






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

Benzamide, N-[[[4-[4-(2-furanylcarbonyl)-1-piperazinyl]phenyl]amino]thioxomethyl]-4-(1-methylethoxy)- [ACD/Index Name]
N-({4-[4-(2-Furoyl)-1-piperazinyl]phenyl}carbamothioyl)-4-isopropoxybenzamid [German] [ACD/IUPAC Name]
N-({4-[4-(2-Furoyl)-1-piperazinyl]phenyl}carbamothioyl)-4-isopropoxybenzamide [ACD/IUPAC Name]
N-({4-[4-(2-Furoyl)-1-pipérazinyl]phényl}carbamothioyl)-4-isopropoxybenzamide [French] [ACD/IUPAC Name]
N-({4-[4-(2-Furoyl)piperazin-1-yl]phenyl}carbamothioyl)-4-isopropoxybenzamide
1-{4-[4-(Furan-2-carbonyl)-piperazin-1-yl]-phenyl}-3-(4-isopropoxy-benzoyl)-thiourea
1-{4-[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]PHENYL}-3-(4-ISOPROPOXYBENZOYL)THIOUREA
1-{4-[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]PHENYL}-3-[4-(PROPAN-2-YLOXY)BENZOYL]THIOUREA
894876-32-5 [RN]
AGN-PC-01FAKT
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    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: 1.648
    Molar Refractivity: 138.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.98
    ACD/KOC (pH 5.5): 939.19
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 97.49
    ACD/KOC (pH 7.4): 915.84
    Polar Surface Area: 119 Å2
    Polarizability: 54.7±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 379.1±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) =  4.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  689.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  301.21  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.59E-016  (Modified Grain method)
        Subcooled liquid VP: 3.15E-013 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):  0.2872
           log Kow used: 4.03 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0044058 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.24E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.845E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.03  (KowWin est)
      Log Kaw used:  -15.295  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.325
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0701
       Biowin2 (Non-Linear Model)     :   0.9839
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6350  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.5424  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1436
       Biowin6 (MITI Non-Linear Model):   0.0017
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.6192
     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):  4.2E-011 Pa (3.15E-013 mm Hg)
      Log Koa (Koawin est  ): 19.325
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.14E+004 
           Octanol/air (Koa) model:  5.19E+006 
       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 = 263.4569 E-12 cm3/molecule-sec
          Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.231 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       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    :  1.529E+004
          Log Koc:  4.184 
    
     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 = 2.405 (BCF = 254.3)
           log Kow used: 4.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.048E+014  hours   (4.366E+012 days)
        Half-Life from Model Lake : 1.143E+015  hours   (4.763E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              31.45  percent
        Total biodegradation:        0.33  percent
        Total sludge adsorption:    31.12  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       0.000132        0.974        1000       
       Water     4.05            4.32e+003    1000       
       Soil      94.1            8.64e+003    1000       
       Sediment  1.88            3.89e+004    0          
         Persistence Time: 8.06e+003 hr
    
    
    
    
                        

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