ChemSpider 2D Image | (2,4-Di-tert-pentylphenoxy)acetic acid | C18H28O3

(2,4-Di-tert-pentylphenoxy)acetic acid

  • Molecular FormulaC18H28O3
  • Average mass292.413 Da
  • Monoisotopic mass292.203857 Da
  • ChemSpider ID75265

More details:

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

(2,4-Di-tert-pentylphenoxy)acetic acid
[2,4-Bis(2-methyl-2-butanyl)phenoxy]acetic acid [ACD/IUPAC Name]
[2,4-Bis(2-methyl-2-butanyl)phenoxy]essigsäure [German] [ACD/IUPAC Name]
[2,4-Bis(2-methylbutan-2-yl)phenoxy]acetic acid
13402-96-5 [RN]
2-(2,4-Di-tert-pentylphenoxy)acetic acid
2-[2,4-bis(1,1-dimethylpropyl)phenoxy]acetic acid
236-494-1 [EINECS]
Acetic acid, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]- [ACD/Index Name]
Acide [2,4-bis(2-méthyl-2-butanyl)phénoxy]acétique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

385786_ALDRICH [DBID]
CBDivE_009341 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A18546
      36/37/38 Alfa Aesar A18546
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18546
      H315-H319-H335 Alfa Aesar A18546
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18546
      Warning Alfa Aesar A18546
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18546

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

Density: 1.0±0.1 g/cm3
Boiling Point: 391.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 129.8±20.0 °C
Index of Refraction: 1.497
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 35.31
ACD/KOC (pH 5.5): 104.40
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 4.36
Polar Surface Area: 47 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 291.0±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  0.1966
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59312 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-007  atm-m3/mole
   Group Method:   7.22E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.485E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -5.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4451
   Biowin2 (Non-Linear Model)     :   0.1546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5292
   Biowin6 (MITI Non-Linear Model):   0.2900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1533
 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):  0.00249 Pa (1.87E-005 mm Hg)
  Log Koa (Koawin est  ): 11.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.0411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0416 
       Mackay model           :  0.0878 
       Octanol/air (Koa) model:  0.767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0429 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2254
      Log Koc:  3.353 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5084  hours   (211.8 days)
    Half-Life from Model Lake :  5.56E+004  hours   (2317 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.0958          6.58         1000       
   Water     3.5             900          1000       
   Soil      35.5            1.8e+003     1000       
   Sediment  60.9            8.1e+003     0          
     Persistence Time: 2.68e+003 hr

Click to predict properties on the Chemicalize site


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