ChemSpider 2D Image | 1-[4-(Benzyloxy)-2-butyn-1-yl]-4-(diphenylmethyl)piperazine | C28H30N2O

1-[4-(Benzyloxy)-2-butyn-1-yl]-4-(diphenylmethyl)piperazine

  • Molecular FormulaC28H30N2O
  • Average mass410.551 Da
  • Monoisotopic mass410.235809 Da
  • ChemSpider ID2778580

More details:

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

1-[4-(Benzyloxy)-2-butin-1-yl]-4-(diphenylmethyl)piperazin [German] [ACD/IUPAC Name]
1-[4-(Benzyloxy)-2-butyn-1-yl]-4-(diphenylmethyl)piperazine [ACD/IUPAC Name]
1-[4-(Benzyloxy)-2-butyn-1-yl]-4-(diphénylméthyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(diphenylmethyl)-4-[4-(phenylmethoxy)-2-butyn-1-yl]- [ACD/Index Name]
1-[4-(benzyloxy)but-2-yn-1-yl]-4-(diphenylmethyl)piperazine
1-Benzhydryl-4-(4-benzyloxy-but-2-ynyl)-piperazine
1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine
799834-05-2 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 547.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 148.0±27.3 °C
    Index of Refraction: 1.604
    Molar Refractivity: 126.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 1669.24
    ACD/KOC (pH 5.5): 4979.59
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5510.04
    ACD/KOC (pH 7.4): 16437.24
    Polar Surface Area: 16 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 368.2±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-011  (Modified Grain method)
    Subcooled liquid VP: 8.55E-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):  2.78
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -12.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1785
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8396  (months      )
   Biowin4 (Primary Survey Model) :   2.6843  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4419
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7501
 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):  1.14E-006 Pa (8.55E-009 mm Hg)
  Log Koa (Koawin est  ): 17.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  2.94E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.9561 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.335E+006
      Log Koc:  6.802 

 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 = 2.893 (BCF = 780.9)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+011  hours   (5.187E+009 days)
    Half-Life from Model Lake : 1.358E+012  hours   (5.658E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       6.21e-006       1.01         1000       
   Water     7.26            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

    Click to predict properties on the Chemicalize site


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