ChemSpider 2D Image | 4-Isopropyl-2,6-bis(2-methyl-2-pentanyl)phenol | C21H36O

4-Isopropyl-2,6-bis(2-methyl-2-pentanyl)phenol

  • Molecular FormulaC21H36O
  • Average mass304.510 Da
  • Monoisotopic mass304.276611 Da
  • ChemSpider ID282595

More details:

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

4-Isopropyl-2,6-bis(2-methyl-2-pentanyl)phenol [ACD/IUPAC Name]
4-Isopropyl-2,6-bis(2-methyl-2-pentanyl)phenol [German] [ACD/IUPAC Name]
4-Isopropyl-2,6-bis(2-méthyl-2-pentanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,6-bis(1,1-dimethylbutyl)-4-(1-methylethyl)- [ACD/Index Name]
55154-57-9 [RN]

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

NSC261348 [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: 343.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 154.6±8.9 °C
Index of Refraction: 1.491
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 7.21
ACD/BCF (pH 5.5): 178975.39
ACD/KOC (pH 5.5): 200228.58
ACD/LogD (pH 7.4): 7.21
ACD/BCF (pH 7.4): 178974.61
ACD/KOC (pH 7.4): 200227.70
Polar Surface Area: 20 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 337.3±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) =  7.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-006  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  0.007838
       log Kow used: 7.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-005  atm-m3/mole
   Group Method:   2.87E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.106E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.90  (KowWin est)
  Log Kaw used:  -3.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4052
   Biowin2 (Non-Linear Model)     :   0.0364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0835  (months      )
   Biowin4 (Primary Survey Model) :   3.0727  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2133
   Biowin6 (MITI Non-Linear Model):   0.0689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5565
 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):  0.00191 Pa (1.43E-005 mm Hg)
  Log Koa (Koawin est  ): 10.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00157 
       Octanol/air (Koa) model:  0.0211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0538 
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.628 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9995 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.429E+005
      Log Koc:  5.974 

 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 = 1330)
       log Kow used: 7.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      37.38  hours   (1.557 days)
    Half-Life from Model Lake :      554.1  hours   (23.09 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0917          10.7         1000       
   Water     1.41            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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