ChemSpider 2D Image | 2-(3,4-Dimethylphenoxy)-N-({4-[4-(2-furoyl)-1-piperazinyl]phenyl}carbamothioyl)acetamide | C26H28N4O4S

2-(3,4-Dimethylphenoxy)-N-({4-[4-(2-furoyl)-1-piperazinyl]phenyl}carbamothioyl)acetamide

  • Molecular FormulaC26H28N4O4S
  • Average mass492.590 Da
  • Monoisotopic mass492.183136 Da
  • ChemSpider ID4087616

More details:






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

2-(3,4-Dimethylphenoxy)-N-({4-[4-(2-furoyl)-1-piperazinyl]phenyl}carbamothioyl)acetamid [German] [ACD/IUPAC Name]
2-(3,4-Dimethylphenoxy)-N-({4-[4-(2-furoyl)-1-piperazinyl]phenyl}carbamothioyl)acetamide [ACD/IUPAC Name]
2-(3,4-Diméthylphénoxy)-N-({4-[4-(2-furoyl)-1-pipérazinyl]phényl}carbamothioyl)acétamide [French] [ACD/IUPAC Name]
2-(3,4-Dimethylphenoxy)-N-({4-[4-(2-furoyl)piperazin-1-yl]phenyl}carbamothioyl)acetamide
Acetamide, 2-(3,4-dimethylphenoxy)-N-[[[4-[4-(2-furanylcarbonyl)-1-piperazinyl]phenyl]amino]thioxomethyl]- [ACD/Index Name]
1-[2-(3,4-Dimethyl-phenoxy)-acetyl]-3-{4-[4-(furan-2-carbonyl)-piperazin-1-yl]-phenyl}-thiourea
2-(3,4-dimethylphenoxy)-N-({4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]phenyl}carbamothioyl)acetamide
2-(3,4-dimethylphenoxy)-N-[({4-[4-(2-furoyl)piperazin-1-yl]phenyl}amino)carbonothioyl]acetamide
2-(3,4-dimethylphenoxy)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
847474-56-0 [RN]

    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: 1.651
    Molar Refractivity: 137.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 92.26
    ACD/KOC (pH 5.5): 885.49
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 76.76
    ACD/KOC (pH 7.4): 736.72
    Polar Surface Area: 119 Å2
    Polarizability: 54.6±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 376.9±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) =  3.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  696.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  304.48  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.53E-016  (Modified Grain method)
        Subcooled liquid VP: 2.05E-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):  0.3273
           log Kow used: 3.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0096261 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.25E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.030E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.97  (KowWin est)
      Log Kaw used:  -15.036  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.006
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1795
       Biowin2 (Non-Linear Model)     :   0.9949
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4853  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.4054  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0304
       Biowin6 (MITI Non-Linear Model):   0.0047
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.9163
     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):  2.73E-011 Pa (2.05E-013 mm Hg)
      Log Koa (Koawin est  ): 19.006
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.1E+005 
           Octanol/air (Koa) model:  2.49E+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 = 255.8334 E-12 cm3/molecule-sec
          Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.502 Hrs
       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    :  3.742E+004
          Log Koc:  4.573 
    
     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 = 2.354 (BCF = 226.1)
           log Kow used: 3.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.775E+013  hours   (2.406E+012 days)
        Half-Life from Model Lake :   6.3E+014  hours   (2.625E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              28.71  percent
        Total biodegradation:        0.31  percent
        Total sludge adsorption:    28.40  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       0.00037         1            1000       
       Water     4.17            4.32e+003    1000       
       Soil      94.2            8.64e+003    1000       
       Sediment  1.65            3.89e+004    0          
         Persistence Time: 7.87e+003 hr
    
    
    
    
                        

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