ChemSpider 2D Image | N-{2-[4-(3,4-Dimethylbenzoyl)-1-piperazinyl]ethyl}-3,4-dimethylbenzamide | C24H31N3O2

N-{2-[4-(3,4-Dimethylbenzoyl)-1-piperazinyl]ethyl}-3,4-dimethylbenzamide

  • Molecular FormulaC24H31N3O2
  • Average mass393.522 Da
  • Monoisotopic mass393.241638 Da
  • ChemSpider ID3320592

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

Benzamide, N-[2-[4-(3,4-dimethylbenzoyl)-1-piperazinyl]ethyl]-3,4-dimethyl- [ACD/Index Name]
N-{2-[4-(3,4-Dimethylbenzoyl)-1-piperazinyl]ethyl}-3,4-dimethylbenzamid [German] [ACD/IUPAC Name]
N-{2-[4-(3,4-Dimethylbenzoyl)-1-piperazinyl]ethyl}-3,4-dimethylbenzamide [ACD/IUPAC Name]
N-{2-[4-(3,4-Diméthylbenzoyl)-1-pipérazinyl]éthyl}-3,4-diméthylbenzamide [French] [ACD/IUPAC Name]
N-{2-[4-(3,4-Dimethylbenzoyl)piperazin-1-yl]ethyl}-3,4-dimethylbenzamide
438467-22-2 [RN]
AC1N34MM
AGN-PC-0L5G5B
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
CHEMBL2359229
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15255087 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 603.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.6±31.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 117.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 126.73
    ACD/KOC (pH 5.5): 849.00
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 323.03
    ACD/KOC (pH 7.4): 2163.98
    Polar Surface Area: 53 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 353.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-013  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  4.491
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.186E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -13.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9939
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6669  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1287  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1027
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8623
 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):  2.75E-008 Pa (2.06E-010 mm Hg)
  Log Koa (Koawin est  ): 16.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  2.16E+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 = 144.6031 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 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    :  6.925E+004
      Log Koc:  4.840 

 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 = 1.891 (BCF = 77.81)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.82E+012  hours   (7.585E+010 days)
    Half-Life from Model Lake : 1.986E+013  hours   (8.275E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       8.67e-006       1.78         1000       
   Water     5.19            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.382           3.89e+004    0          
     Persistence Time: 7.35e+003 hr

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