ChemSpider 2D Image | 2-[2,4-Bis(2-methyl-2-butanyl)phenoxy]butanoic acid | C20H32O3

2-[2,4-Bis(2-methyl-2-butanyl)phenoxy]butanoic acid

  • Molecular FormulaC20H32O3
  • Average mass320.466 Da
  • Monoisotopic mass320.235138 Da
  • ChemSpider ID543762

More details:






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

2-[2,4-Bis(2-methyl-2-butanyl)phenoxy]butanoic acid [ACD/IUPAC Name]
2-[2,4-Bis(2-methyl-2-butanyl)phenoxy]butansäure [German] [ACD/IUPAC Name]
236-495-7 [EINECS]
Acide 2-[2,4-bis(2-méthyl-2-butanyl)phénoxy]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]- [ACD/Index Name]
[13403-01-5]
13403-01-5 [RN]
'13403-01-5
2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-butanoic acid
2-(2,4-Bis(tert-pentyl)phenoxy)butyric acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00045895 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-20647]
    • Safety:

      20/21/22 Novochemy [NC-20647]
      20/21/36/37/39 Novochemy [NC-20647]
      GHS07; GHS09 Novochemy [NC-20647]
      H304; H332 Novochemy [NC-20647]
      IRRITANT Matrix Scientific 092065
      P301+P310; P337+P313 Novochemy [NC-20647]
      R22 Novochemy [NC-20647]
      Warning Novochemy [NC-20647]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 414.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 134.2±20.8 °C
Index of Refraction: 1.494
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 102.39
ACD/KOC (pH 5.5): 230.41
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 3.98
ACD/KOC (pH 7.4): 8.97
Polar Surface Area: 47 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 324.3±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) =  7.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-007  (Modified Grain method)
    Subcooled liquid VP: 7.58E-006 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):  0.02255
       log Kow used: 7.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091861 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 :   3.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.592E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.04  (KowWin est)
  Log Kaw used:  -4.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4317
   Biowin2 (Non-Linear Model)     :   0.1094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3955
   Biowin6 (MITI Non-Linear Model):   0.1436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3988
 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):  0.00101 Pa (7.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00297 
       Octanol/air (Koa) model:  0.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0968 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0028 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7199
      Log Koc:  3.857 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3022  hours   (125.9 days)
    Half-Life from Model Lake : 3.312E+004  hours   (1380 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0732          5.46         1000       
   Water     2.1             900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  68              8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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