ChemSpider 2D Image | TAC acid | C12H16O3

TAC acid

  • Molecular FormulaC12H16O3
  • Average mass208.254 Da
  • Monoisotopic mass208.109940 Da
  • ChemSpider ID14947

More details:

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

(4-tert-butylphenoxy)acetic acid
[4-(1,1-Dimethylethyl)phenoxy]-acetic acid
[4-(2-Methyl-2-propanyl)phenoxy]acetic acid [ACD/IUPAC Name]
[4-(2-Methyl-2-propanyl)phenoxy]essigsäure [German] [ACD/IUPAC Name]
1798-04-5 [RN]
2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid
4-TERT-BUTYLPHENOXYACETIC ACID
Acetic acid, 2-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
Acide [4-(2-méthyl-2-propanyl)phénoxy]acétique [French] [ACD/IUPAC Name]
TAC acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2368208 [DBID]
MFCD00021758 [DBID]
AIDS017843 [DBID]
AIDS-017843 [DBID]
AK-968/40879410 [DBID]
BAS 14577952 [DBID]
CCRIS 4693 [DBID]
MLS000099546 [DBID]
NSC8481 [DBID]
SMR000071302 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 325.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 120.8±16.7 °C
Index of Refraction: 1.513
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.82
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 191.3±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000477 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):  169.2
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  278.63 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 :   4.33E-008  atm-m3/mole
   Group Method:   1.65E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -5.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6691
   Biowin2 (Non-Linear Model)     :   0.7720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8565  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6201
   Biowin6 (MITI Non-Linear Model):   0.5837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2722
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0636 Pa (0.000477 mm Hg)
  Log Koa (Koawin est  ): 8.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E-005 
       Octanol/air (Koa) model:  0.000241 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00376 
       Octanol/air (Koa) model:  0.0189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0925 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.39
      Log Koc:  1.894 

 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: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.951E+004  hours   (813.1 days)
    Half-Life from Model Lake :  2.13E+005  hours   (8875 days)

 Removal In Wastewater Treatment:
    Total removal:               8.34  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.373           8.26         1000       
   Water     20.6            360          1000       
   Soil      78.5            720          1000       
   Sediment  0.545           3.24e+003    0          
     Persistence Time: 585 hr

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