ChemSpider 2D Image | (4-Benzyl-1-piperazinyl)[4-(diethylamino)phenyl]methanone | C22H29N3O

(4-Benzyl-1-piperazinyl)[4-(diethylamino)phenyl]methanone

  • Molecular FormulaC22H29N3O
  • Average mass351.485 Da
  • Monoisotopic mass351.231049 Da
  • ChemSpider ID1013881

More details:

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

(4-Benzyl-1-piperazinyl)[4-(diethylamino)phenyl]methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperazinyl)[4-(diethylamino)phenyl]methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipérazinyl)[4-(diéthylamino)phényl]méthanone [French] [ACD/IUPAC Name]
(4-benzylpiperazin-1-yl)[4-(diethylamino)phenyl]methanone
Methanone, [4-(diethylamino)phenyl][4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
N,N-diethyl-4-{[4-(phenylmethyl)piperazin-1-yl]carbonyl}aniline
(4-Benzyl-piperazin-1-yl)-(4-diethylamino-phenyl)-methanone
{4-[(4-benzylpiperazin-1-yl)carbonyl]phenyl}diethylamine
4-[(4-benzyl-1-piperazinyl)carbonyl]-N,N-diethylaniline
4-[(4-benzylpiperazin-1-yl)carbonyl]-N,N-diethylaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0029155.P001 [DBID]
CBMicro_029369 [DBID]
MLS000706110 [DBID]
SMR000226173 [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: 513.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 213.7±22.5 °C
Index of Refraction: 1.602
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 43.76
ACD/KOC (pH 5.5): 305.28
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 271.59
ACD/KOC (pH 7.4): 1894.90
Polar Surface Area: 27 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 314.9±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-009  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  11.66
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.584E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -12.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5079
   Biowin2 (Non-Linear Model)     :   0.1259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8806  (months      )
   Biowin4 (Primary Survey Model) :   2.9749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1798
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1167
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (Koawin est  ): 15.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  1.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.6246 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.840 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.416E+004
      Log Koc:  4.534 

 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 = 1.749 (BCF = 56.13)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.566E+011  hours   (6.524E+009 days)
    Half-Life from Model Lake : 1.708E+012  hours   (7.118E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       3.79e-007       0.928        1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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