p-Cresol, 2,2′-methylenebis[6-tert-butyl- C23H32O2 structure

C23H32O2 structure
Molecular Formula C23H32O2
Average mass 340.499 Da
Density 1.0±0.1 g/cm3
Boiling Point 428.6±40.0 °C at 760 mmHg
Flash Point 181.2±21.9 °C
Molar Refractivity 105.8±0.3 cm3
Polarizability 41.9±0.5 10-24cm3
Surface Tension 37.3±3.0 dyne/cm
Molar Volume 331.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2398 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 523 K; CAS no: 119471; Active phase: SE-30; Carrier gas: He; Substrate: N_AW_HMDS; Data type: Kovats RI; Authors: Verevkin, S.P.; Nesterov, O.A.; Rempel, P.D.; Synkova, N.V.; Shashkin, N.P., Chromatographic determination of the products of condensation of alkylphenols with formic aldehyde, Zh. Anal. Khim., 43, 1990, 760-761.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2365.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 260 C; End time: 8 min; Start time: 2 min; CAS no: 119471; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ai-Nong, Y.; Bao-Guo, S., Flavour substances of Chinese traditional smoke-cured bacon, Food Chem., 89, 2005, 227-233.) 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: 428.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 181.2±21.9 °C
Index of Refraction: 1.551
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 32143.55
ACD/KOC (pH 5.5): 58581.66
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 32139.78
ACD/KOC (pH 7.4): 58574.78
Polar Surface Area: 40 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 331.6±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) = 7.97
 Log Kow (Exper. database match) = 6.25
 Exper. Ref: Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 444.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 186.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.48E-009 (Modified Grain method)
 MP (exp database): 123 deg C
 Subcooled liquid VP: 2.34E-008 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): 0.1235
 log Kow used: 6.25 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.02 mg/L (25 deg C)
 Exper. Ref: CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.030205 mg/L
 Wat Sol (Exper. database match) = 0.02
 Exper. Ref: CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.22E-011 atm-m3/mole
 Group Method: 7.92E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.997E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.25 (exp database)
 Log Kaw used: -8.763 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.013
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6132
 Biowin2 (Non-Linear Model) : 0.1513
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9107 (months )
 Biowin4 (Primary Survey Model) : 2.9234 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0254
 Biowin6 (MITI Non-Linear Model): 0.0116
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.3954
 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): 3.12E-006 Pa (2.34E-008 mm Hg)
 Log Koa (Koawin est ): 15.013
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.962 
 Octanol/air (Koa) model: 253 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.972 
 Mackay model : 0.987 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 40.8578 E-12 cm3/molecule-sec
 Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.141 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.297E+006
 Log Koc: 6.633 

 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 = 3.663 (BCF = 4597)
 log Kow used: 6.25 (expkow database)

 Volatilization from Water:
 Henry LC: 7.92E-012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.364E+008 hours (5.684E+006 days)
 Half-Life from Model Lake : 1.488E+009 hours (6.201E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 92.97 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.20 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 0.000195 6.28 1000 
 Water 1.91 1.44e+003 1000 
 Soil 47.1 2.88e+003 1000 
 Sediment 51 1.3e+004 0 
 Persistence Time: 5.58e+003 hr




 

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