2-tert-Butyl-4-methoxyphenol C11H16O2 structure

C11H16O2 structure
Molecular Formula C11H16O2
Average mass 180.243 Da
Density 1.0±0.1 g/cm3
Boiling Point 269.1±28.0 °C at 760 mmHg
Flash Point 105.6±8.9 °C
Molar Refractivity 53.2±0.3 cm3
Polarizability 21.1±0.5 10-24cm3
Surface Tension 32.7±3.0 dyne/cm
Molar Volume 178.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      36/37/38 LKT Labs
      [B8071]
      ,
      [B8174]
      Carc., Xi, Xn LKT Labs
      [B8071]
      ,
      [B8174]
      GHS07 Biosynth Q-200396
      H302 H315 H319 H335 H351 LKT Labs
      [B8071]
      ,
      [B8174]
      H315 H319 H335 LKT Labs
      [B8071]
      ,
      [B8174]
      H315; H319; H335 Biosynth Q-200396
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200396
      R22;R36/37/38;R40 LKT Labs
      [B8071]
      ,
      [B8174]
      Warning Biosynth Q-200396
      Xi LKT Labs
      [B8071]
      ,
      [B8174]
    • Target Organs:

      Others TargetMol T0787
    • Bio Activity:

      Others TargetMol T0787
  • Gas Chromatography
    • Retention Index (Kovats):

      1417 (estimated with error: 89) NIST Spectra mainlib_118949, replib_232491, replib_250106
    • Retention Index (Normal Alkane):

      1496 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40 0C (10 min) ^ 5 0C/min -> 200 0C ^ 15 0C/min -> 250 0C (10 min); CAS no: 121006; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Ventanas, S.; Estevez, M.; Andres, A.I.; Ruiz, J., Analysis of volatile compounds of Iberian dry-cured loins with different intramuscular fat contents using SPME-DED, Meat Sci., 79, 2008, 172-180.) NIST Spectra nist ri
      1497 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (10min) => 3C/min =>120C =>10C/min =>250C (5min); CAS no: 121006; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ansorena, D.; Gimeno, O.; Astiasaran, I.; Bello, J., Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona, Food Res. Int., 34, 2001, 67-75.) NIST Spectra nist ri
      2081 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 121006; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) 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: 269.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 105.6±8.9 °C
Index of Refraction: 1.508
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 142.72
ACD/KOC (pH 5.5): 1212.81
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 142.72
ACD/KOC (pH 7.4): 1212.77
Polar Surface Area: 29 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 178.6±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) = 3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 265.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 66.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00234 (Modified Grain method)
 MP (exp database): 51 deg C
 BP (exp database): 268 deg C
 Subcooled liquid VP: 0.00406 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): 212.8
 log Kow used: 3.50 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 742.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.56E-008 atm-m3/mole
 Group Method: 1.17E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.608E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.50 (KowWin est)
 Log Kaw used: -5.456 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.956
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7255
 Biowin2 (Non-Linear Model) : 0.8679
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5870 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5511 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5293
 Biowin6 (MITI Non-Linear Model): 0.4926
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1560
 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): 0.541 Pa (0.00406 mm Hg)
 Log Koa (Koawin est ): 8.956
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.54E-006 
 Octanol/air (Koa) model: 0.000222 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0002 
 Mackay model : 0.000443 
 Octanol/air (Koa) model: 0.0174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 36.0558 E-12 cm3/molecule-sec
 Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.560 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000322 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1390
 Log Koc: 3.143 

 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 = 1.547 (BCF = 35.27)
 log Kow used: 3.50 (estimated)

 Volatilization from Water:
 Henry LC: 1.17E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 673.2 hours (28.05 days)
 Half-Life from Model Lake : 7457 hours (310.7 days)

 Removal In Wastewater Treatment:
 Total removal: 13.09 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 12.84 percent
 Total to Air: 0.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.286 7.12 1000 
 Water 17.9 900 1000 
 Soil 80.5 1.8e+003 1000 
 Sediment 1.3 8.1e+003 0 
 Persistence Time: 1.07e+003 hr




 

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