ChemSpider 2D Image | N-[4-(4-acetyl-1-piperazinyl)phenyl]-N-benzylamine | C19H23N3O

N-[4-(4-acetyl-1-piperazinyl)phenyl]-N-benzylamine

  • Molecular FormulaC19H23N3O
  • Average mass309.405 Da
  • Monoisotopic mass309.184113 Da
  • ChemSpider ID564086

More details:

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

1-[4-(4-Benzylamino-phenyl)-piperazin-1-yl]-ethanone
1-[4-[4-[(phenylmethyl)amino]phenyl]-1-piperazinyl]ethanone
1-{4-[4-(Benzylamino)phenyl]-1-piperazinyl}ethanon [German] [ACD/IUPAC Name]
1-{4-[4-(Benzylamino)phenyl]-1-piperazinyl}ethanone [ACD/IUPAC Name]
1-{4-[4-(Benzylamino)phényl]-1-pipérazinyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[4-[(phenylmethyl)amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
N-[4-(4-acetyl-1-piperazinyl)phenyl]-N-benzylamine
[4-(4-acetylpiperazin-1-yl)phenyl]benzylamine
1-{4-[4-(benzylamino)phenyl]piperazin-1-yl}ethan-1-one
1-{4-[4-(BENZYLAMINO)PHENYL]PIPERAZIN-1-YL}ETHANONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41673085 [DBID]
BAS 07021447 [DBID]
MLS000030257 [DBID]
SMR000014154 [DBID]
ZINC00359764 [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: 530.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.8±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 14.48
ACD/KOC (pH 5.5): 158.73
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.18
ACD/KOC (pH 7.4): 615.60
Polar Surface Area: 36 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 264.2±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-009  (Modified Grain method)
    Subcooled liquid VP: 4.83E-007 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):  124.6
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.993E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -13.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4995
   Biowin2 (Non-Linear Model)     :   0.2642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0935  (months      )
   Biowin4 (Primary Survey Model) :   3.2153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2267
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2921
 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):  6.44E-005 Pa (4.83E-007 mm Hg)
  Log Koa (Koawin est  ): 15.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0466 
       Octanol/air (Koa) model:  486 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.627 
       Mackay model           :  0.788 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.5766 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.4E+004
      Log Koc:  4.380 

 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 = 1.048 (BCF = 11.16)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.478E+011  hours   (1.866E+010 days)
    Half-Life from Model Lake : 4.885E+012  hours   (2.035E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       4.83e-008       1.01         1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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