ChemSpider 2D Image | N-{4-[4-(2,2-Dimethylpropanoyl)-1-piperazinyl]phenyl}-3,4-dimethoxybenzamide | C24H31N3O4

N-{4-[4-(2,2-Dimethylpropanoyl)-1-piperazinyl]phenyl}-3,4-dimethoxybenzamide

  • Molecular FormulaC24H31N3O4
  • Average mass425.521 Da
  • Monoisotopic mass425.231445 Da
  • ChemSpider ID4966068

More details:

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

Benzamide, N-[4-[4-(2,2-dimethyl-1-oxopropyl)-1-piperazinyl]phenyl]-3,4-dimethoxy- [ACD/Index Name]
N-{4-[4-(2,2-Dimethylpropanoyl)-1-piperazinyl]phenyl}-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-{4-[4-(2,2-Dimethylpropanoyl)-1-piperazinyl]phenyl}-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-{4-[4-(2,2-Diméthylpropanoyl)-1-pipérazinyl]phényl}-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
N-{4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl}-3,4-dimethoxybenzamide
895078-36-1 [RN]
HMSQWZOJVFELMO-UHFFFAOYSA-N
N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-3,4-dimethoxybenzamide
N-{4-[4-(2,2-Dimethyl-propionyl)-piperazin-1-yl]-phenyl}-3,4-dimethoxy-benzamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 563.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.7±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 121.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.46
    ACD/KOC (pH 5.5): 481.25
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.02
    ACD/KOC (pH 7.4): 488.08
    Polar Surface Area: 71 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 360.5±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-013  (Modified Grain method)
    Subcooled liquid VP: 9.73E-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):  6.475
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.456E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -14.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8399
   Biowin2 (Non-Linear Model)     :   0.9478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5672  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2112
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8986
 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):  1.3E-008 Pa (9.73E-011 mm Hg)
  Log Koa (Koawin est  ): 17.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  231 
       Octanol/air (Koa) model:  4.95E+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 = 142.6609 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 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    :  7596
      Log Koc:  3.881 

 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 = 1.568 (BCF = 37.01)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.118E+013  hours   (4.66E+011 days)
    Half-Life from Model Lake :  1.22E+014  hours   (5.083E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       3.73e-006       1.8          1000       
   Water     7.19            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.178           3.89e+004    0          
     Persistence Time: 6.34e+003 hr

    Click to predict properties on the Chemicalize site


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