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ChemSpider 2D Image | [4-(Dimethylamino)phenyl][4-(2-methoxyphenyl)-1-piperazinyl]methanone | C20H25N3O2

[4-(Dimethylamino)phenyl][4-(2-methoxyphenyl)-1-piperazinyl]methanone

  • Molecular FormulaC20H25N3O2
  • Average mass339.431 Da
  • Monoisotopic mass339.194672 Da
  • ChemSpider ID648629

More details:

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

(4-Dimethylamino-phenyl)-[4-(2-methoxy-phenyl)-piperazin-1-yl]-methanone
[4-(Dimethylamino)phenyl][4-(2-methoxyphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[4-(Dimethylamino)phenyl][4-(2-methoxyphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[4-(Diméthylamino)phényl][4-(2-méthoxyphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(dimethylamino)phenyl][4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
(4-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}phenyl)dimethylamine
(4-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}phenyl)dimethylamine
[4-(dimethylamino)phenyl][4-(2-methoxyphenyl)piperazin-1-yl]methanone
[4-(dimethylamino)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
330216-03-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37109063 [DBID]
BAS 00785572 [DBID]
BIM-0009250.P001 [DBID]
CBMicro_008996 [DBID]
EU-0037491 [DBID]
ZINC00180961 [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: 538.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.3±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 51.27
    ACD/KOC (pH 5.5): 581.32
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.73
    ACD/KOC (pH 7.4): 586.57
    Polar Surface Area: 36 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 291.8±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-009  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  35.21
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.605E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -12.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5175
   Biowin2 (Non-Linear Model)     :   0.2112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8271  (months      )
   Biowin4 (Primary Survey Model) :   3.0646  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0004
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1857
 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):  3.01E-005 Pa (2.26E-007 mm Hg)
  Log Koa (Koawin est  ): 15.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0996 
       Octanol/air (Koa) model:  441 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.1476 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4898
      Log Koc:  3.690 

 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 = 1.382 (BCF = 24.09)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.579E+011  hours   (6.581E+009 days)
    Half-Life from Model Lake : 1.723E+012  hours   (7.179E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       2.26e-007       1.03         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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