ChemSpider 2D Image | 2,4-Di(2-pentanyl)phenol | C16H26O

2,4-Di(2-pentanyl)phenol

  • Molecular FormulaC16H26O
  • Average mass234.377 Da
  • Monoisotopic mass234.198364 Da
  • ChemSpider ID456383

More details:

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

2 4-bis-(1-methylbutyl)phenol
2,4-Bis(1-methylbutyl)phenol
2,4-Di(2-pentanyl)phenol [ACD/IUPAC Name]
2,4-Di(2-pentanyl)phenol [German] [ACD/IUPAC Name]
2,4-Di(2-pentanyl)phénol [French] [ACD/IUPAC Name]
96-94-6 [RN]
Phenol, 2,4-bis(1-methylbutyl)- [ACD/Index Name]
"2,4-BIS(PENTAN-2-YL)PHENOL"
[96-94-6] [RN]
2,4-BIS(PENTAN-2-YL)PHENOL
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 315.4±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 147.2±7.8 °C
    Index of Refraction: 1.503
    Molar Refractivity: 75.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.28
    ACD/LogD (pH 5.5): 5.41
    ACD/BCF (pH 5.5): 7590.55
    ACD/KOC (pH 5.5): 20849.18
    ACD/LogD (pH 7.4): 5.41
    ACD/BCF (pH 7.4): 7583.85
    ACD/KOC (pH 7.4): 20830.76
    Polar Surface Area: 20 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 33.6±3.0 dyne/cm
    Molar Volume: 254.0±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000185 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):  0.383
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-006  atm-m3/mole
   Group Method:   1.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.640E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -3.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8611
   Biowin2 (Non-Linear Model)     :   0.8511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2835
   Biowin6 (MITI Non-Linear Model):   0.2551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2535
 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):  0.0247 Pa (0.000185 mm Hg)
  Log Koa (Koawin est  ): 9.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.00224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00437 
       Mackay model           :  0.00964 
       Octanol/air (Koa) model:  0.152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9667 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.474E+004
      Log Koc:  4.928 

 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 = 4.220 (BCF = 1.658e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      66.52  hours   (2.772 days)
    Half-Life from Model Lake :        854  hours   (35.58 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.48  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       0.0721          4.35         1000       
   Water     2.87            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 2.75e+003 hr

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