ChemSpider 2D Image | [4-(Diphenylmethyl)-1-piperazinyl](2-propoxyphenyl)methanone | C27H30N2O2

[4-(Diphenylmethyl)-1-piperazinyl](2-propoxyphenyl)methanone

  • Molecular FormulaC27H30N2O2
  • Average mass414.539 Da
  • Monoisotopic mass414.230713 Da
  • ChemSpider ID4129453

More details:

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

[4-(Diphenylmethyl)-1-piperazinyl](2-propoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(Diphenylmethyl)-1-piperazinyl](2-propoxyphenyl)methanone [ACD/IUPAC Name]
[4-(Diphénylméthyl)-1-pipérazinyl](2-propoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(diphenylmethyl)-1-piperazinyl](2-propoxyphenyl)- [ACD/Index Name]
(4-benzhydryl-1-piperazinyl)(2-propoxyphenyl)methanone
(4-benzhydrylpiperazin-1-yl)-(2-propoxyphenyl)methanone
(4-Benzhydryl-piperazin-1-yl)-(2-propoxy-phenyl)-methanone
[4-(diphenylmethyl)piperazin-1-yl](2-propoxyphenyl)methanone
1-(diphenylmethyl)-4-(2-propoxybenzoyl)piperazine
2-[(4-benzhydryl-1-piperazinyl)carbonyl]phenyl propyl ether
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 561.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.1±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 124.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2327.70
    ACD/KOC (pH 5.5): 8163.27
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3197.53
    ACD/KOC (pH 7.4): 11213.76
    Polar Surface Area: 33 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 364.8±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.2323
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.452E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -13.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9432
   Biowin2 (Non-Linear Model)     :   0.9688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9600  (months      )
   Biowin4 (Primary Survey Model) :   3.2540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0007
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0028
 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):  3.29E-007 Pa (2.47E-009 mm Hg)
  Log Koa (Koawin est  ): 17.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11 
       Octanol/air (Koa) model:  1.49E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.1292 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.911E+006
      Log Koc:  6.281 

 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 = 2.933 (BCF = 857.4)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.65E+011  hours   (2.354E+010 days)
    Half-Life from Model Lake : 6.163E+012  hours   (2.568E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       4.93e-006       1.52         1000       
   Water     7.11            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.6            1.3e+004     0          
     Persistence Time: 3.23e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement