ChemSpider 2D Image | 2-tert-Butyl-4-methyl-6-(4-phenyl-piperazin-1-ylmethyl)-phenol | C22H30N2O

2-tert-Butyl-4-methyl-6-(4-phenyl-piperazin-1-ylmethyl)-phenol

  • Molecular FormulaC22H30N2O
  • Average mass338.486 Da
  • Monoisotopic mass338.235809 Da
  • ChemSpider ID715057

More details:

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

2-tert-Butyl-4-methyl-6-(4-phenyl-piperazin-1-ylmethyl)-phenol
4-Methyl-2-(2-methyl-2-propanyl)-6-[(4-phenyl-1-piperazinyl)methyl]phenol [ACD/IUPAC Name]
4-Methyl-2-(2-methyl-2-propanyl)-6-[(4-phenyl-1-piperazinyl)methyl]phenol [German] [ACD/IUPAC Name]
4-Méthyl-2-(2-méthyl-2-propanyl)-6-[(4-phényl-1-pipérazinyl)méthyl]phénol [French] [ACD/IUPAC Name]
Phenol, 2-(1,1-dimethylethyl)-4-methyl-6-[(4-phenyl-1-piperazinyl)methyl]- [ACD/Index Name]
2-tert-butyl-4-methyl-6-[(4-phenyl-1-piperazinyl)methyl]phenol
2-tert-butyl-4-methyl-6-[(4-phenylpiperazin-1-yl)methyl]phenol
65632-77-1 [RN]
AC1LGBCE
AGN-PC-0JWIMA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/32855037 [DBID]
BAS 00344541 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 450.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 200.1±27.4 °C
    Index of Refraction: 1.582
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 167.82
    ACD/KOC (pH 5.5): 766.62
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1169.90
    ACD/KOC (pH 7.4): 5344.24
    Polar Surface Area: 27 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 312.5±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-007 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):  6.364
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.83 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 :   5.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -10.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2905
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7330  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6060  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2093
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1148
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 16.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  2.78E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.9390 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.122 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.328E+005
      Log Koc:  5.522 

 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 = 3.039 (BCF = 1093)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.81E+009  hours   (7.543E+007 days)
    Half-Life from Model Lake : 1.975E+010  hours   (8.229E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       8.47e-006       0.904        1000       
   Water     2.08            4.32e+003    1000       
   Soil      72.4            8.64e+003    1000       
   Sediment  25.6            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

    Click to predict properties on the Chemicalize site


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