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ChemSpider 2D Image | 3,4-Dimethyl-N-[4-(4-propionyl-1-piperazinyl)phenyl]benzamide | C22H27N3O2

3,4-Dimethyl-N-[4-(4-propionyl-1-piperazinyl)phenyl]benzamide

  • Molecular FormulaC22H27N3O2
  • Average mass365.469 Da
  • Monoisotopic mass365.210327 Da
  • ChemSpider ID2264235

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

3,4-Dimethyl-N-[4-(4-propionyl-1-piperazinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3,4-Dimethyl-N-[4-(4-propionyl-1-piperazinyl)phenyl]benzamide [ACD/IUPAC Name]
3,4-Diméthyl-N-[4-(4-propionyl-1-pipérazinyl)phényl]benzamide [French] [ACD/IUPAC Name]
3,4-Dimethyl-N-[4-(4-propionylpiperazin-1-yl)phenyl]benzamide
Benzamide, 3,4-dimethyl-N-[4-[4-(1-oxopropyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
3,4-dimethyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
3,4-Dimethyl-N-[4-(4-propionyl-piperazin-1-yl)-phenyl]-benzamide
839682-11-0 [RN]
AC1MGVR7
AGN-PC-0KNJL3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04120387 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.6±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.89
    ACD/KOC (pH 5.5): 1087.80
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 123.60
    ACD/KOC (pH 7.4): 1094.12
    Polar Surface Area: 53 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 311.9±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) =  3.52
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  559.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  240.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.84E-012  (Modified Grain method)
        Subcooled liquid VP: 8.21E-010 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):  4.879
           log Kow used: 3.52 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.1502 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.13E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.785E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.52  (KowWin est)
      Log Kaw used:  -12.060  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.580
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8979
       Biowin2 (Non-Linear Model)     :   0.8941
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8786  (months      )
       Biowin4 (Primary Survey Model) :   3.3062  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0624
       Biowin6 (MITI Non-Linear Model):   0.0142
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.3197
     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):  1.09E-007 Pa (8.21E-010 mm Hg)
      Log Koa (Koawin est  ): 15.580
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  27.4 
           Octanol/air (Koa) model:  933 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 129.6450 E-12 cm3/molecule-sec
          Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.990 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    :  1.724E+004
          Log Koc:  4.237 
    
     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 = 2.014 (BCF = 103.2)
           log Kow used: 3.52 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.255E+010  hours   (2.19E+009 days)
        Half-Life from Model Lake : 5.733E+011  hours   (2.389E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.49  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    13.31  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       0.000177        1.98         1000       
       Water     9.18            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.831           1.3e+004     0          
         Persistence Time: 2.83e+003 hr
    
    
    
    
                        

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