t-Butylacetic acid C6H12O2 structure

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C6H12O2 structure
Molecular Formula C6H12O2
Average mass 116.158 Da
Density 0.9±0.1 g/cm3
Boiling Point 187.3±8.0 °C at 760 mmHg
Flash Point 88.9±0.0 °C
Molar Refractivity 31.4±0.3 cm3
Polarizability 12.4±0.5 10-24cm3
Surface Tension 30.7±3.0 dyne/cm
Molar Volume 122.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -11 °C SynQuest
      6 °C Alfa Aesar
      6.5 °C Jean-Claude Bradley Open Melting Point Dataset 18688
      6 °C Jean-Claude Bradley Open Melting Point Dataset 3218
      6 °C Alfa Aesar B21660
      -11 °C SynQuest 62413, 2121-1-X4
      -11 °C LabNetwork LN00173111
    • Experimental Boiling Point:

      185-190 °C Alfa Aesar
      185-190 °C Alfa Aesar B21660
      185-190 °C SynQuest 62413, 2121-1-X4
      187-188 °C Oakwood
      187-188 °C LabNetwork LN00173111
    • Experimental LogP:

      1.474 Vitas-M STL168054
    • Experimental Flash Point:

      88 °C Alfa Aesar
      88 °C Alfa Aesar
      88 °F (31.1111 °C)
      Alfa Aesar B21660
      88 °C SynQuest 62413, 2121-1-X4
      89 °C LabNetwork LN00173111
    • Experimental Gravity:

      0.912 g/mL Alfa Aesar B21660
      0.9124 g/mL SynQuest 2121-1-X4
    • Experimental Refraction Index:

      1.41 Alfa Aesar B21660
      1.41 SynQuest 62413, 2121-1-X4
  • Miscellaneous
    • Appearance:

      Brown Liquid Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      26-36/37/39-45 Alfa Aesar B21660
      34 Alfa Aesar B21660
      8 Alfa Aesar B21660
      Corrosive/Stench/Keep Cold SynQuest 2121-1-X4, 62413
      Danger Alfa Aesar B21660
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B21660
      GHS02; GHS07; GHS09 Novochemy
      H314 Alfa Aesar B21660
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 075241
      P280-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar B21660
      P309+P311; P211; P242 Novochemy
      R52/53 Novochemy
      Warning Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      890 (estimated with error: 51) NIST Spectra mainlib_125278, replib_211109, replib_233615

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

Density: 0.9±0.1 g/cm3
Boiling Point: 187.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.7±6.0 kJ/mol
Flash Point: 88.9±0.0 °C
Index of Refraction: 1.427
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 34.10
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 122.3±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) = 1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 187.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 21.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.592 (Mean VP of Antoine & Grain methods)
 MP (exp database): 6.5 deg C
 BP (exp database): 190 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5670
 log Kow used: 1.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 26114 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 : 1.70E-006 atm-m3/mole
 Group Method: 1.41E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.596E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.94 (KowWin est)
 Log Kaw used: -4.158 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.098
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5810
 Biowin2 (Non-Linear Model) : 0.5693
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0950 (weeks )
 Biowin4 (Primary Survey Model) : 3.9123 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6660
 Biowin6 (MITI Non-Linear Model): 0.7674
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4759
 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): 71.9 Pa (0.539 mm Hg)
 Log Koa (Koawin est ): 6.098
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.17E-008 
 Octanol/air (Koa) model: 3.08E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.51E-006 
 Mackay model : 3.34E-006 
 Octanol/air (Koa) model: 2.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.8835 E-12 cm3/molecule-sec
 Half-Life = 5.679 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 68.147 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.42E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.886
 Log Koc: 0.689 

 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: 1.94 (estimated)

 Volatilization from Water:
 Henry LC: 1.41E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 448.6 hours (18.69 days)
 Half-Life from Model Lake : 4985 hours (207.7 days)

 Removal In Wastewater Treatment:
 Total removal: 2.27 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.10 percent
 Total to Air: 0.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.34 136 1000 
 Water 30.4 360 1000 
 Soil 65.2 720 1000 
 Sediment 0.101 3.24e+003 0 
 Persistence Time: 461 hr


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