ChemSpider 2D Image | N-(3,5-Dimethoxyphenyl)-3-(4-phenyl-1-piperazinyl)propanamide | C21H27N3O3

N-(3,5-Dimethoxyphenyl)-3-(4-phenyl-1-piperazinyl)propanamide

  • Molecular FormulaC21H27N3O3
  • Average mass369.457 Da
  • Monoisotopic mass369.205231 Da
  • ChemSpider ID1123465

More details:

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

1-Piperazinepropanamide, N-(3,5-dimethoxyphenyl)-4-phenyl- [ACD/Index Name]
N-(3,5-Dimethoxyphenyl)-3-(4-phenyl-1-piperazinyl)propanamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethoxyphenyl)-3-(4-phenyl-1-piperazinyl)propanamide [ACD/IUPAC Name]
N-(3,5-Diméthoxyphényl)-3-(4-phényl-1-pipérazinyl)propanamide [French] [ACD/IUPAC Name]
428832-75-1 [RN]
AC1LPZVD
AGN-PC-0K3XEM
AKOS001635911
HMS1798H01
MCULE-4160372716
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00099168-01 [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: 583.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.4±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 17.08
    ACD/KOC (pH 5.5): 148.89
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 120.37
    ACD/KOC (pH 7.4): 1049.11
    Polar Surface Area: 54 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 315.8±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-011  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  24.49
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.995E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -15.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7632
   Biowin2 (Non-Linear Model)     :   0.9092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7247  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2047
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6579
 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):  5.93E-007 Pa (4.45E-009 mm Hg)
  Log Koa (Koawin est  ): 18.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06 
       Octanol/air (Koa) model:  2.97E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.1331 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.313 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.357E+004
      Log Koc:  4.132 

 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 = 1.360 (BCF = 22.92)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.163E+014  hours   (4.844E+012 days)
    Half-Life from Model Lake : 1.268E+015  hours   (5.285E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       7.34e-009       0.744        1000       
   Water     9.73            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  0.128           3.89e+004    0          
     Persistence Time: 5.4e+003 hr

    Click to predict properties on the Chemicalize site


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