ChemSpider 2D Image | 2,6-Di-tert-butyl-4-[pyridin-4-yl(pyrrolidin-1-yl)methyl]phenol | C24H34N2O

2,6-Di-tert-butyl-4-[pyridin-4-yl(pyrrolidin-1-yl)methyl]phenol

  • Molecular FormulaC24H34N2O
  • Average mass366.540 Da
  • Monoisotopic mass366.267120 Da
  • ChemSpider ID4304705

More details:

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

2,6-Bis(2-methyl-2-propanyl)-4-[4-pyridinyl(1-pyrrolidinyl)methyl]phenol [German] [ACD/IUPAC Name]
2,6-Bis(2-methyl-2-propanyl)-4-[4-pyridinyl(1-pyrrolidinyl)methyl]phenol [ACD/IUPAC Name]
2,6-Bis(2-méthyl-2-propanyl)-4-[4-pyridinyl(1-pyrrolidinyl)méthyl]phénol [French] [ACD/IUPAC Name]
2,6-Di-tert-butyl-4-[pyridin-4-yl(pyrrolidin-1-yl)methyl]phenol
Phenol, 2,6-bis(1,1-dimethylethyl)-4-(4-pyridinyl-1-pyrrolidinylmethyl)- [ACD/Index Name]
2,6-bis(tert-butyl)-4-(4-pyridylpyrrolidinylmethyl)phenol
2,6-Di-tert-butyl-4-(pyridin-4-yl-pyrrolidin-1-yl-methyl)-phenol
2,6-DITERT-BUTYL-4-[PYRIDIN-4-YL(PYRROLIDIN-1-YL)METHYL]PHENOL

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

UNM000000497201 [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: 430.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 214.2±27.3 °C
Index of Refraction: 1.561
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 21.52
ACD/KOC (pH 5.5): 65.27
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1144.15
ACD/KOC (pH 7.4): 3470.31
Polar Surface Area: 36 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 346.9±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-009  (Modified Grain method)
    Subcooled liquid VP: 6.94E-008 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):  69.07
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15209 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 :   1.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.938E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -11.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0388
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5523  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7450  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1763
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6824
 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):  9.25E-006 Pa (6.94E-008 mm Hg)
  Log Koa (Koawin est  ): 16.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  1.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0053 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.784E+006
      Log Koc:  6.944 

 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 = 3.124 (BCF = 1331)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.672E+009  hours   (2.78E+008 days)
    Half-Life from Model Lake : 7.279E+010  hours   (3.033E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       3.49e-006       2.19         1000       
   Water     1.88            4.32e+003    1000       
   Soil      69.7            8.64e+003    1000       
   Sediment  28.4            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

Click to predict properties on the Chemicalize site


Advertisement