ChemSpider 2D Image | N-(4-Bromo-3-methylphenyl)-3-[4-(2-methoxyphenyl)-1-piperazinyl]propanamide | C21H26BrN3O2

N-(4-Bromo-3-methylphenyl)-3-[4-(2-methoxyphenyl)-1-piperazinyl]propanamide

  • Molecular FormulaC21H26BrN3O2
  • Average mass432.354 Da
  • Monoisotopic mass431.120819 Da
  • ChemSpider ID1123499

More details:






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

1-Piperazinepropanamide, N-(4-bromo-3-methylphenyl)-4-(2-methoxyphenyl)- [ACD/Index Name]
N-(4-Brom-3-methylphenyl)-3-[4-(2-methoxyphenyl)-1-piperazinyl]propanamid [German] [ACD/IUPAC Name]
N-(4-Bromo-3-methylphenyl)-3-[4-(2-methoxyphenyl)-1-piperazinyl]propanamide [ACD/IUPAC Name]
N-(4-Bromo-3-méthylphényl)-3-[4-(2-méthoxyphényl)-1-pipérazinyl]propanamide [French] [ACD/IUPAC Name]
428835-39-6 [RN]
AC1LPZYG
AGN-PC-0K3XFI
AKOS003287498
CBKinase1_000351
CBKinase1_012751
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 594.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.0±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 15.71
ACD/KOC (pH 5.5): 96.40
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 326.58
ACD/KOC (pH 7.4): 2003.40
Polar Surface Area: 45 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 324.3±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.6934
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.465E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -14.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4176
   Biowin2 (Non-Linear Model)     :   0.0233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4109  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7085  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0220
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2509
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 18.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  8.95E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.5010 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.455 Min
   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    :  5.21E+004
      Log Koc:  4.717 

 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 = 2.405 (BCF = 253.8)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.693E+013  hours   (7.055E+011 days)
    Half-Life from Model Lake : 1.847E+014  hours   (7.696E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       1.13e-007       0.915        1000       
   Water     4.02            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 8.14e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement