ChemSpider 2D Image | 2,4,6-Triisopropylphenol | C15H24O

2,4,6-Triisopropylphenol

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID74148

More details:

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

2,4,6-Triisopropylphenol [ACD/IUPAC Name]
2,4,6-Triisopropylphenol [German] [ACD/IUPAC Name]
2,4,6-Triisopropylphénol [French] [ACD/IUPAC Name]
2,4,6-Tris(1-methylethyl)phenol
220-907-7 [EINECS]
2934-07-8 [RN]
Phenol, 2,4,6-tris(1-methylethyl)- [ACD/Index Name]
"2,4,6-TRIISOPROPYLPHENOL"
2 4 6-TRIISOPROPYLPHENOL
2,2-DIETHOXY-N-ETHYL-1-ETHANAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-11243 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 274.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 123.3±8.4 °C
Index of Refraction: 1.506
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2403.64
ACD/KOC (pH 5.5): 9154.24
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2403.34
ACD/KOC (pH 7.4): 9153.10
Polar Surface Area: 20 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 238.1±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000227  (Modified Grain method)
    Subcooled liquid VP: 0.000681 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):  6.586
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-006  atm-m3/mole
   Group Method:   7.92E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.994E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -3.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9225
   Biowin2 (Non-Linear Model)     :   0.9255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1104
   Biowin6 (MITI Non-Linear Model):   0.0995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0044
 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):  0.0908 Pa (0.000681 mm Hg)
  Log Koa (Koawin est  ): 8.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E-005 
       Octanol/air (Koa) model:  0.000156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00119 
       Mackay model           :  0.00264 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8887 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.364E+004
      Log Koc:  4.527 

 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 = 3.174 (BCF = 1492)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      111.3  hours   (4.636 days)
    Half-Life from Model Lake :       1338  hours   (55.76 days)

 Removal In Wastewater Treatment:
    Total removal:              78.66  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.90  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.311           10.3         1000       
   Water     11.2            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  27.4            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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