ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-2-[4-(3-methoxyphenyl)-1-piperazinyl]acetamide | C21H27N3O2

N-(3,4-Dimethylphenyl)-2-[4-(3-methoxyphenyl)-1-piperazinyl]acetamide

  • Molecular FormulaC21H27N3O2
  • Average mass353.458 Da
  • Monoisotopic mass353.210327 Da
  • ChemSpider ID1992848

More details:






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

1-Piperazineacetamide, N-(3,4-dimethylphenyl)-4-(3-methoxyphenyl)- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-2-[4-(3-methoxyphenyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-[4-(3-methoxyphenyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-[4-(3-méthoxyphényl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
885445-62-5 [RN]
C21H27N3O2
MFCD05147364
N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
N-(3,4-Dimethyl-phenyl)-2-[4-(3-methoxy-phenyl)-piperazin-1-yl]-acetamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 559.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.1±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 165.86
ACD/KOC (pH 5.5): 1077.45
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 361.69
ACD/KOC (pH 7.4): 2349.54
Polar Surface Area: 45 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 307.9±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-011  (Modified Grain method)
    Subcooled liquid VP: 9.04E-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):  4.993
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.669E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -12.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6201
   Biowin2 (Non-Linear Model)     :   0.4103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6464  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0819
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6487
 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):  1.21E-006 Pa (9.04E-009 mm Hg)
  Log Koa (Koawin est  ): 16.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  8E+003 
   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 = 316.3524 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.343 Min
   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    :  2.767E+004
      Log Koc:  4.442 

 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 = 2.071 (BCF = 117.6)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.681E+011  hours   (1.534E+010 days)
    Half-Life from Model Lake : 4.016E+012  hours   (1.673E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       7.63e-007       0.811        1000       
   Water     4.6             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.662           3.89e+004    0          
     Persistence Time: 7.72e+003 hr




                    

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