ChemSpider 2D Image | 2,4,6-Tri-sec-butylphenol | C18H30O

2,4,6-Tri-sec-butylphenol

  • Molecular FormulaC18H30O
  • Average mass262.430 Da
  • Monoisotopic mass262.229675 Da
  • ChemSpider ID99383

More details:

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

2,4,6-Tri-sec-butylphenol [ACD/IUPAC Name]
2,4,6-Tri-sec-butylphenol [German] [ACD/IUPAC Name]
2,4,6-Tri-sec-butylphénol [French] [ACD/IUPAC Name]
227-572-6 [EINECS]
Phenol, 2,4,6-tris(1-methylpropyl)- [ACD/Index Name]
[5892-47-7] [RN]
2,4,6-TRIS(SEC-BUTYL)PHENOL
5892-47-7 [RN]
606-12-2 [RN]
PHENOL,2,4,6-TRIS(1-METHYLPROPYL)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 326.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 146.9±8.9 °C
Index of Refraction: 1.500
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 13921.84
ACD/KOC (pH 5.5): 32184.38
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 13915.37
ACD/KOC (pH 7.4): 32169.40
Polar Surface Area: 20 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 287.6±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-005  (Modified Grain method)
    Subcooled liquid VP: 6.58E-005 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):  0.2138
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-006  atm-m3/mole
   Group Method:   2.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.874E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -3.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9024
   Biowin2 (Non-Linear Model)     :   0.8724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1335
   Biowin6 (MITI Non-Linear Model):   0.1063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0824
 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):  0.00877 Pa (6.58E-005 mm Hg)
  Log Koa (Koawin est  ): 9.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000342 
       Octanol/air (Koa) model:  0.00197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  0.136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6738 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.427E+005
      Log Koc:  5.385 

 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 = 4.308 (BCF = 2.033e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      44.19  hours   (1.841 days)
    Half-Life from Model Lake :      617.9  hours   (25.74 days)

 Removal In Wastewater Treatment:
    Total removal:              93.44  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.132           8.65         1000       
   Water     2.66            900          1000       
   Soil      30.9            1.8e+003     1000       
   Sediment  66.4            8.1e+003     0          
     Persistence Time: 2.82e+003 hr

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