METHYL 3,5-DI-TERT-BUTYL-4-HYDROXYBENZOATE C16H24O3 structure

C16H24O3 structure
Molecular Formula C16H24O3
Average mass 264.360 Da
Density 1.0±0.1 g/cm3
Boiling Point 334.8±42.0 °C at 760 mmHg
Flash Point 126.4±20.7 °C
Molar Refractivity 76.7±0.3 cm3
Polarizability 30.4±0.5 10-24cm3
Surface Tension 33.5±3.0 dyne/cm
Molar Volume 259.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A14837
      36/37/38 Alfa Aesar A14837
      H315-H319-H335 Alfa Aesar A14837
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14837
      Warning Alfa Aesar A14837
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14837
  • Gas Chromatography
    • Retention Index (Kovats):

      1935 (estimated with error: 89) NIST Spectra mainlib_352483, replib_215406
    • Retention Index (Normal Alkane):

      1836.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 180 0C ^ 4 0C/min -> 270 0C; CAS no: 2511220; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suzuki, T.; Yaguchi, K.; Ohnishi, K.; Suga, T., Identification of degradation products of terbutol in environmental water from golf courses, J. Agric. Food Chem., 43, 1995, 1712-1717.) NIST Spectra nist ri
    • Retention Index (Linear):

      1859.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 2511220; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 334.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 126.4±20.7 °C
Index of Refraction: 1.504
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4399.91
ACD/KOC (pH 5.5): 14110.58
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4330.18
ACD/KOC (pH 7.4): 13886.95
Polar Surface Area: 47 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 259.1±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) = 4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 340.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 115.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8E-006 (Modified Grain method)
 Subcooled liquid VP: 6.28E-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): 4.294
 log Kow used: 4.97 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.3871 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.41E-008 atm-m3/mole
 Group Method: 1.07E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.481E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.97 (KowWin est)
 Log Kaw used: -6.006 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.976
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5438
 Biowin2 (Non-Linear Model) : 0.6892
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3873 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4281 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4882
 Biowin6 (MITI Non-Linear Model): 0.2694
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3277
 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): 0.00837 Pa (6.28E-005 mm Hg)
 Log Koa (Koawin est ): 10.976
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000358 
 Octanol/air (Koa) model: 0.0232 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0128 
 Mackay model : 0.0279 
 Octanol/air (Koa) model: 0.65 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.8023 E-12 cm3/molecule-sec
 Half-Life = 3.817 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 45.802 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6664
 Log Koc: 3.824 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.666E-003 L/mol-sec
 Kb Half-Life at pH 8: 8.239 years 
 Kb Half-Life at pH 7: 82.393 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.674 (BCF = 471.6)
 log Kow used: 4.97 (estimated)

 Volatilization from Water:
 Henry LC: 1.07E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.897E+004 hours (3707 days)
 Half-Life from Model Lake : 9.707E+005 hours (4.045E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 76.73 percent
 Total biodegradation: 0.67 percent
 Total sludge adsorption: 76.06 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 0.0623 91.6 1000 
 Water 8.45 900 1000 
 Soil 73.4 1.8e+003 1000 
 Sediment 18.1 8.1e+003 0 
 Persistence Time: 2.16e+003 hr




 

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