ChemSpider 2D Image | 2-{[4-(2-Ethoxyphenyl)-1-piperazinyl]methyl}-4,6-bis(2-methyl-2-propanyl)phenol | C27H40N2O2

2-{[4-(2-Ethoxyphenyl)-1-piperazinyl]methyl}-4,6-bis(2-methyl-2-propanyl)phenol

  • Molecular FormulaC27H40N2O2
  • Average mass424.619 Da
  • Monoisotopic mass424.308990 Da
  • ChemSpider ID2122142

More details:

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

2-{[4-(2-Ethoxyphenyl)-1-piperazinyl]methyl}-4,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-{[4-(2-Ethoxyphenyl)-1-piperazinyl]methyl}-4,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-{[4-(2-Éthoxyphényl)-1-pipérazinyl]méthyl}-4,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,4-bis(1,1-dimethylethyl)-6-[[4-(2-ethoxyphenyl)-1-piperazinyl]methyl]- [ACD/Index Name]
2,4-DITERT-BUTYL-6-[[4-(2-ETHOXYPHENYL)PIPERAZIN-1-YL]METHYL]PHENOL
2,4-di-tert-butyl-6-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}phenol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 508.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 261.0±30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 129.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 589.98
ACD/KOC (pH 5.5): 1267.12
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 12840.11
ACD/KOC (pH 7.4): 27577.36
Polar Surface Area: 36 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 403.4±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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-011  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  0.042
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82475 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 :   1.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.525E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -11.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0147
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3252  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4690  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2013
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3143
 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):  3.68E-007 Pa (2.76E-009 mm Hg)
  Log Koa (Koawin est  ): 18.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15 
       Octanol/air (Koa) model:  1.29E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.7001 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.768 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.965E+006
      Log Koc:  6.293 

 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 = 3.848 (BCF = 7041)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+010  hours   (4.612E+008 days)
    Half-Life from Model Lake : 1.207E+011  hours   (5.031E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       4.5e-005        0.959        1000       
   Water     0.619           4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  46.5            3.89e+004    0          
     Persistence Time: 1.48e+004 hr

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