ChemSpider 2D Image | 3,4-Dimethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide | C20H25N3O3

3,4-Dimethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide

  • Molecular FormulaC20H25N3O3
  • Average mass355.431 Da
  • Monoisotopic mass355.189606 Da
  • ChemSpider ID926037

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

3,4-Dimethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3,4-Dimethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide [ACD/IUPAC Name]
3,4-Diméthoxy-N-[4-(4-méthyl-1-pipérazinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4-dimethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]
3,4-dimethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
3,4-Dimethoxy-N-[4-(4-methyl-piperazin-1-yl)-phenyl]-benzamide
577768-81-1 [RN]
AC1LLKPR
AGN-PC-0K0BLG
APEUHPWMTXWDRJ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06858324 [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: 467.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.3±28.7 °C
    Index of Refraction: 1.601
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): -0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.39
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 7.28
    ACD/KOC (pH 7.4): 108.67
    Polar Surface Area: 54 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 299.6±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-011  (Modified Grain method)
    Subcooled liquid VP: 8.8E-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):  91.1
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.472 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.563E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -15.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6418
   Biowin2 (Non-Linear Model)     :   0.6690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7336  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1398
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9123
 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):  1.17E-006 Pa (8.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56 
       Octanol/air (Koa) model:  3.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.2822 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2750
      Log Koc:  3.439 

 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 = 0.923 (BCF = 8.368)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.603E+013  hours   (2.335E+012 days)
    Half-Life from Model Lake : 6.113E+014  hours   (2.547E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       1.2e-008        1.25         1000       
   Water     20.4            4.32e+003    1000       
   Soil      79.5            8.64e+003    1000       
   Sediment  0.0957          3.89e+004    0          
     Persistence Time: 3.32e+003 hr

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