1,4-Di-t-Butyl-2,5-dimethoxybenzene C16H26O2 structure – Flashcards

Flashcard maker : Kaiya Hebert

C16H26O2 structure
Molecular Formula C16H26O2
Average mass 250.376 Da
Density 0.9±0.1 g/cm3
Boiling Point 336.3±42.0 °C at 760 mmHg
Flash Point 115.3±27.4 °C
Molar Refractivity 76.4±0.3 cm3
Polarizability 30.3±0.5 10-24cm3
Surface Tension 26.9±3.0 dyne/cm
Molar Volume 270.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      102 °C Biosynth J-400177
      102-104 °C LabNetwork LN00190405
    • Experimental Boiling Point:

      336.3 °C Biosynth J-400177
    • Experimental Gravity:

      115.3 g/mL Biosynth J-400177
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 093916
  • Gas Chromatography
    • Retention Index (Kovats):

      1712 (estimated with error: 68) NIST Spectra mainlib_341097

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

Density: 0.9±0.1 g/cm3
Boiling Point: 336.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 115.3±27.4 °C
Index of Refraction: 1.476
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5173.22
ACD/KOC (pH 5.5): 15845.38
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5173.22
ACD/KOC (pH 7.4): 15845.38
Polar Surface Area: 18 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 270.8±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) = 5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 297.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): 76.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000714 (Modified Grain method)
 Subcooled liquid VP: 0.00222 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): 0.1863
 log Kow used: 5.97 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.30715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.26E-004 atm-m3/mole
 Group Method: 1.69E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.263E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.97 (KowWin est)
 Log Kaw used: -2.288 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.258
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5243
 Biowin2 (Non-Linear Model) : 0.6233
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1054 (months )
 Biowin4 (Primary Survey Model) : 3.3339 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5127
 Biowin6 (MITI Non-Linear Model): 0.2966
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3038
 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): 0.296 Pa (0.00222 mm Hg)
 Log Koa (Koawin est ): 8.258
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.01E-005 
 Octanol/air (Koa) model: 4.45E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000366 
 Mackay model : 0.00081 
 Octanol/air (Koa) model: 0.00354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 51.8261 E-12 cm3/molecule-sec
 Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.477 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000588 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4449
 Log Koc: 3.648 

 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 = 3.900 (BCF = 7940)
 log Kow used: 5.97 (estimated)

 Volatilization from Water:
 Henry LC: 0.0169 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.669 hours
 Half-Life from Model Lake : 150.9 hours (6.287 days)

 Removal In Wastewater Treatment:
 Total removal: 93.96 percent
 Total biodegradation: 0.62 percent
 Total sludge adsorption: 83.23 percent
 Total to Air: 10.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.107 4.95 1000 
 Water 2.66 1.44e+003 1000 
 Soil 47 2.88e+003 1000 
 Sediment 50.3 1.3e+004 0 
 Persistence Time: 2.86e+003 hr




 

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