ChemSpider 2D Image | 1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]pyridinium | C19H26NO

1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]pyridinium

  • Molecular FormulaC19H26NO
  • Average mass284.415 Da
  • Monoisotopic mass284.200897 Da
  • ChemSpider ID9294731

  • Charge - Charge

More details:

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

1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]pyridinium [ACD/IUPAC Name]
1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]pyridinium [German] [ACD/IUPAC Name]
1-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 24 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-007  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  2.757
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-011  atm-m3/mole
   Group Method:   4.66E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.421E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -9.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3601
   Biowin2 (Non-Linear Model)     :   0.0274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2028  (months      )
   Biowin4 (Primary Survey Model) :   3.1702  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1254
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8971
 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):  0.000528 Pa (3.96E-006 mm Hg)
  Log Koa (Koawin est  ): 14.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00568 
       Octanol/air (Koa) model:  38.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6103 E-12 cm3/molecule-sec
      Half-Life =     0.732 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.072E+005
      Log Koc:  5.030 

 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 = 2.744 (BCF = 554.8)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.119E+006  hours   (8.829E+004 days)
    Half-Life from Model Lake : 2.312E+007  hours   (9.632E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.00219         17.6         1000       
   Water     5.94            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 3.56e+003 hr

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