ChemSpider 2D Image | 2-(4-tert-butylphenoxy)propanoic acid | C13H18O3

2-(4-tert-butylphenoxy)propanoic acid

  • Molecular FormulaC13H18O3
  • Average mass222.280 Da
  • Monoisotopic mass222.125595 Da
  • ChemSpider ID216064

More details:






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

2-(4-tert-butylphenoxy)propanoic acid
2-[4-(2-Methyl-2-propanyl)phenoxy]propanoic acid [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenoxy]propansäure [German] [ACD/IUPAC Name]
6941-12-4 [RN]
Acide 2-[4-(2-méthyl-2-propanyl)phénoxy]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
[6941-12-4]
04.12.6941
10579-67-6 [RN]
2-(4-(tert-butyl)phenoxy)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00152318 [DBID]
AIDS017844 [DBID]
AIDS-017844 [DBID]
NSC60452 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 334.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 121.0±16.7 °C
Index of Refraction: 1.509
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.38
ACD/KOC (pH 5.5): 10.27
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 208.1±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000363 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):  62.81
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.73 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 :   5.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.929E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -5.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6624
   Biowin2 (Non-Linear Model)     :   0.7351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8363  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4787
   Biowin6 (MITI Non-Linear Model):   0.3597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0008
 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):  0.0484 Pa (0.000363 mm Hg)
  Log Koa (Koawin est  ): 9.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-005 
       Octanol/air (Koa) model:  0.000478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00223 
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  0.0368 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8623 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129.6
      Log Koc:  2.113 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.518E+004  hours   (632.6 days)
    Half-Life from Model Lake : 1.658E+005  hours   (6906 days)

 Removal In Wastewater Treatment:
    Total removal:              17.22  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.391           7.16         1000       
   Water     20.9            360          1000       
   Soil      77.4            720          1000       
   Sediment  1.29            3.24e+003    0          
     Persistence Time: 563 hr




                    

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