3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid C17H26O3 structure – Flashcards

Flashcard maker : David Dunn

Molecular Formula C17H26O3
Average mass 278.387 Da
Density 1.0±0.1 g/cm3
Boiling Point 364.3±37.0 °C at 760 mmHg
Flash Point 188.3±23.0 °C
Molar Refractivity 80.7±0.3 cm3
Polarizability 32.0±0.5 10-24cm3
Surface Tension 37.6±3.0 dyne/cm
Molar Volume 265.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      172-175 °C Alfa Aesar B20412
      171-172 °C Acemol AMBZ0015
      172-174 °C BIONET-Key Organics
      172-174 °C LabNetwork LN00117302
      172-174 °C BIONET-Key Organics 91246, 8X-0734
    • Experimental LogP:

      4.479 Vitas-M STK501703
    • Experimental Flash Point:

      172-175 °C Alfa Aesar B20412
  • Miscellaneous
    • Appearance:

      White powder Novochemy
    • Safety:

      20/21/36/37/39 Novochemy
      26-37-60 Alfa Aesar B20412
      36/37/38 Alfa Aesar B20412
      36/37/38 Novochemy
      GHS07; GHS09 Novochemy
      H315-H319-H335 Alfa Aesar B20412
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 037428
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20412
      P332+P313; P305+P351+P338 Novochemy
      R52/53 Novochemy
      Warning Alfa Aesar B20412
      Warning Novochemy
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20412
      WARNING: Irritates skin and eyes Alfa Aesar B20412
  • Gas Chromatography
    • Retention Index (Kovats):

      2223 (estimated with error: 89) NIST Spectra mainlib_245767, replib_261670

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

Density: 1.0±0.1 g/cm3
Boiling Point: 364.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 188.3±23.0 °C
Index of Refraction: 1.520
Molar Refractivity: 80.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 174.60
ACD/KOC (pH 5.5): 740.88
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 2.74
ACD/KOC (pH 7.4): 11.64
Polar Surface Area: 58 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 265.2±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) = 4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 396.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): 161.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.5E-008 (Modified Grain method)
 Subcooled liquid VP: 2.15E-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): 12.93
 log Kow used: 4.77 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 35.038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.07E-011 atm-m3/mole
 Group Method: 5.11E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.408E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.77 (KowWin est)
 Log Kaw used: -8.779 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.549
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4903
 Biowin2 (Non-Linear Model) : 0.0943
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5058 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4959 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2772
 Biowin6 (MITI Non-Linear Model): 0.0810
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3290
 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): 0.000287 Pa (2.15E-006 mm Hg)
 Log Koa (Koawin est ): 13.549
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0105 
 Octanol/air (Koa) model: 8.69 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.274 
 Mackay model : 0.456 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.8639 E-12 cm3/molecule-sec
 Half-Life = 0.538 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.462 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.365 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4151
 Log Koc: 3.618 

 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: 4.77 (estimated)

 Volatilization from Water:
 Henry LC: 5.11E-012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.912E+008 hours (7.965E+006 days)
 Half-Life from Model Lake : 2.085E+009 hours (8.69E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 69.10 percent
 Total biodegradation: 0.62 percent
 Total sludge adsorption: 68.48 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 4.88e-005 12.9 1000 
 Water 9.14 900 1000 
 Soil 78.3 1.8e+003 1000 
 Sediment 12.6 8.1e+003 0 
 Persistence Time: 2.1e+003 hr


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