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Search term: MF = 'C_{26}H_{29}N_{3}O'
ChemSpider 2D Image | [4-(Dimethylamino)phenyl][4-(diphenylmethyl)-1-piperazinyl]methanone | C26H29N3O

[4-(Dimethylamino)phenyl][4-(diphenylmethyl)-1-piperazinyl]methanone

  • Molecular FormulaC26H29N3O
  • Average mass399.528 Da
  • Monoisotopic mass399.231049 Da
  • ChemSpider ID2250273

More details:

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

[4-(Dimethylamino)phenyl][4-(diphenylmethyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[4-(Dimethylamino)phenyl][4-(diphenylmethyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[4-(Diméthylamino)phényl][4-(diphénylméthyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(dimethylamino)phenyl][4-(diphenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(4-{[4-(diphenylmethyl)-1-piperazinyl]carbonyl}phenyl)dimethylamine
(4-Benzhydryl-piperazin-1-yl)-(4-dimethylamino-phenyl)-methanone
(4-benzhydrylpiperazin-1-yl)-[4-(dimethylamino)phenyl]methanone
[4-(dimethylamino)phenyl][4-(diphenylmethyl)piperazin-1-yl]methanone
801245-27-2 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 557.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 230.7±22.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 123.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 657.09
    ACD/KOC (pH 5.5): 2973.34
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1294.54
    ACD/KOC (pH 7.4): 5857.81
    Polar Surface Area: 27 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 345.7±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-011  (Modified Grain method)
    Subcooled liquid VP: 5.13E-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):  1.643
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -13.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6131
   Biowin2 (Non-Linear Model)     :   0.3055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7964  (months      )
   Biowin4 (Primary Survey Model) :   2.9105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3345
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3873
 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):  6.84E-007 Pa (5.13E-009 mm Hg)
  Log Koa (Koawin est  ): 17.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  1.26E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.3600 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.171 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.602E+005
      Log Koc:  5.557 

 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 = 2.251 (BCF = 178.4)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.646E+012  hours   (1.519E+011 days)
    Half-Life from Model Lake : 3.977E+013  hours   (1.657E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       3.92e-007       0.772        1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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