ChemSpider 2D Image | 4-[(4-Methyl-1-piperazinyl)methyl]-2,6-bis(2-methyl-2-propanyl)phenol | C20H34N2O

4-[(4-Methyl-1-piperazinyl)methyl]-2,6-bis(2-methyl-2-propanyl)phenol

  • Molecular FormulaC20H34N2O
  • Average mass318.497 Da
  • Monoisotopic mass318.267120 Da
  • ChemSpider ID657303

More details:

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

4-[(4-Methyl-1-piperazinyl)methyl]-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-[(4-Methyl-1-piperazinyl)methyl]-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-[(4-Méthyl-1-pipérazinyl)méthyl]-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,6-bis(1,1-dimethylethyl)-4-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]
17330-05-1 [RN]
2,6-ditert-butyl-4-[(4-methyl-1-piperazinyl)methyl]phenol
2,6-di-tert-butyl-4-[(4-methyl-1-piperazinyl)methyl]phenol
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenol
AC1LFCV3
AGN-PC-0JVWI3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_004134 [DBID]
MLS000530263 [DBID]
SMR000135240 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 377.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 136.1±25.2 °C
    Index of Refraction: 1.528
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 6.76
    ACD/KOC (pH 5.5): 34.87
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 308.71
    ACD/KOC (pH 7.4): 1593.42
    Polar Surface Area: 27 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 318.7±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-008  (Modified Grain method)
    Subcooled liquid VP: 2.2E-006 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):  202.4
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1750.9 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 :   5.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -10.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0667
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6179  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5450  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1631
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1366
 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):  0.000293 Pa (2.2E-006 mm Hg)
  Log Koa (Koawin est  ): 14.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  66.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.27 
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0205 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.827E+005
      Log Koc:  5.451 

 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 = 1.791 (BCF = 61.86)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.759E+009  hours   (7.33E+007 days)
    Half-Life from Model Lake : 1.919E+010  hours   (7.996E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       1.49e-006       1.27         1000       
   Water     4.26            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.12            3.89e+004    0          
     Persistence Time: 7.95e+003 hr

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