3-Isopropyl-5-methylphenol C10H14O structure – Flashcards

Flashcard maker : Deloris Connelly

Molecular Formula C10H14O
Average mass 150.218 Da
Density 1.0±0.1 g/cm3
Boiling Point 241.6±9.0 °C at 760 mmHg
Flash Point 108.3±7.2 °C
Molar Refractivity 47.1±0.3 cm3
Polarizability 18.7±0.5 10-24cm3
Surface Tension 35.0±3.0 dyne/cm
Molar Volume 154.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-31006]
    • Safety:

      20/21/22 Novochemy
      [NC-31006]
      20/21/36/37/39 Novochemy
      [NC-31006]
      GHS07; GHS09 Novochemy
      [NC-31006]
      H332; H403 Novochemy
      [NC-31006]
      P309+P311; P211; P242 Novochemy
      [NC-31006]
      R52/53 Novochemy
      [NC-31006]
      Warning Novochemy
      [NC-31006]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2197 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C ^ 7 0C/min -> 180 0C ^ 10 0C/min -> 240 0C (10 min); CAS no: 3228033; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) NIST Spectra nist ri
      2204 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; CAS no: 3228033; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) NIST Spectra nist ri
      2287 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; End time: 40 min; CAS no: 3228033; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, S.-J.; Umano, K.; Shibamoto, T.; Lee, K.-G., Identification of volatile components in basil (Ocimum basilicum L.) and thyme leaves (Thymus vulgaris L.) and their antioxidant properties, Food Chem., 91, 2005, 131-137.) 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: 241.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 108.3±7.2 °C
Index of Refraction: 1.523
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.40
ACD/KOC (pH 5.5): 1130.65
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.17
ACD/KOC (pH 7.4): 1128.62
Polar Surface Area: 20 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 154.2±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) = 3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 236.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): 38.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0175 (Modified Grain method)
 Subcooled liquid VP: 0.023 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): 286
 log Kow used: 3.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 920.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.20E-006 atm-m3/mole
 Group Method: 1.62E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.209E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.52 (KowWin est)
 Log Kaw used: -4.309 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.829
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9012
 Biowin2 (Non-Linear Model) : 0.9497
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7739 (weeks )
 Biowin4 (Primary Survey Model) : 3.5336 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3866
 Biowin6 (MITI Non-Linear Model): 0.4125
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0182
 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): 3.07 Pa (0.023 mm Hg)
 Log Koa (Koawin est ): 7.829
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.78E-007 
 Octanol/air (Koa) model: 1.66E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.53E-005 
 Mackay model : 7.83E-005 
 Octanol/air (Koa) model: 0.00132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 202.5506 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.634 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 5.68E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2144
 Log Koc: 3.331 

 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 = 2.007 (BCF = 101.7)
 log Kow used: 3.52 (estimated)

 Volatilization from Water:
 Henry LC: 1.62E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 444.2 hours (18.51 days)
 Half-Life from Model Lake : 4949 hours (206.2 days)

 Removal In Wastewater Treatment:
 Total removal: 13.57 percent
 Total biodegradation: 0.19 percent
 Total sludge adsorption: 13.30 percent
 Total to Air: 0.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.13 1.27 1000 
 Water 24.6 360 1000 
 Soil 74.2 720 1000 
 Sediment 1.14 3.24e+003 0 
 Persistence Time: 464 hr




 

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