ChemSpider 2D Image | 3-{(R)-(4-Benzyl-1-piperazinyl)[4-(2-methyl-2-propanyl)phenyl]methyl}phenol | C28H34N2O

3-{(R)-(4-Benzyl-1-piperazinyl)[4-(2-methyl-2-propanyl)phenyl]methyl}phenol

  • Molecular FormulaC28H34N2O
  • Average mass414.582 Da
  • Monoisotopic mass414.267120 Da
  • ChemSpider ID8728380
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

3-{(R)-(4-Benzyl-1-piperazinyl)[4-(2-methyl-2-propanyl)phenyl]methyl}phenol [ACD/IUPAC Name]
3-{(R)-(4-Benzyl-1-piperazinyl)[4-(2-methyl-2-propanyl)phenyl]methyl}phenol [German] [ACD/IUPAC Name]
3-{(R)-(4-Benzyl-1-pipérazinyl)[4-(2-méthyl-2-propanyl)phényl]méthyl}phénol [French] [ACD/IUPAC Name]
Phenol, 3-[(R)-[4-(1,1-dimethylethyl)phenyl][4-(phenylmethyl)-1-piperazinyl]methyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 542.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 253.9±27.4 °C
Index of Refraction: 1.603
Molar Refractivity: 128.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 169.41
ACD/KOC (pH 5.5): 577.34
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2819.92
ACD/KOC (pH 7.4): 9610.18
Polar Surface Area: 27 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 374.1±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-012  (Modified Grain method)
    Subcooled liquid VP: 8.43E-010 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):  0.5912
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.869E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -13.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1996
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6396  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5647  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4376
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2826
 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):  1.12E-007 Pa (8.43E-010 mm Hg)
  Log Koa (Koawin est  ): 19.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.7 
       Octanol/air (Koa) model:  5.04E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.5687 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.413 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.305E+007
      Log Koc:  7.800 

 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 = 3.999 (BCF = 9977)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.948E+011  hours   (3.312E+010 days)
    Half-Life from Model Lake :  8.67E+012  hours   (3.613E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       2.39e-006       0.88         1000       
   Water     1.09            4.32e+003    1000       
   Soil      59.3            8.64e+003    1000       
   Sediment  39.6            3.89e+004    0          
     Persistence Time: 1.33e+004 hr




                    

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