Acetomesitylene C11H14O structure – Flashcards

Flashcard maker : Kieran Carr

C11H14O structure
Molecular Formula C11H14O
Average mass 162.228 Da
Density 1.0±0.1 g/cm3
Boiling Point 250.2±9.0 °C at 760 mmHg
Flash Point 99.0±13.7 °C
Molar Refractivity 50.8±0.3 cm3
Polarizability 20.1±0.5 10-24cm3
Surface Tension 32.5±3.0 dyne/cm
Molar Volume 169.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      235-236 °C Alfa Aesar A11549
      235-236 °C SynQuest 73264, 2717-1-11
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar A11549
    • Experimental Gravity:

      0.975 g/mL Alfa Aesar A11549
      0.97 g/mL SynQuest 2717-1-11
    • Experimental Refraction Index:

      1.517 Alfa Aesar A11549
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-17490]
    • Safety:

      20/21/22 Novochemy
      [NC-17490]
      20/21/36/37/39 Novochemy
      [NC-17490]
      24/25 Alfa Aesar A11549
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11549
      GHS07; GHS09 Novochemy
      [NC-17490]
      H304; H332; H403 Novochemy
      [NC-17490]
      P309+P311; P211; P242 Novochemy
      [NC-17490]
      R22 Novochemy
      [NC-17490]
      TBC SynQuest 2717-1-11
      Warning Novochemy
      [NC-17490]
  • Gas Chromatography
    • Retention Index (Kovats):

      1369 (estimated with error: 57) NIST Spectra mainlib_114766, replib_134665, replib_188143, replib_227661
    • Retention Index (Normal Alkane):

      1312.2 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 1667012; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) 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: 250.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 99.0±13.7 °C
Index of Refraction: 1.510
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.84
ACD/KOC (pH 5.5): 1663.03
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.84
ACD/KOC (pH 7.4): 1663.03
Polar Surface Area: 17 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 169.8±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) = 3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 246.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): 42.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0293 (Modified Grain method)
 BP (exp database): 241 deg C
 Subcooled liquid VP: 0.0422 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): 98.55
 log Kow used: 3.32 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 220.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.32E-005 atm-m3/mole
 Group Method: 1.34E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.346E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.32 (KowWin est)
 Log Kaw used: -3.268 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.588
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8412
 Biowin2 (Non-Linear Model) : 0.8790
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5936 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3859 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4885
 Biowin6 (MITI Non-Linear Model): 0.4643
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9416
 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): 5.63 Pa (0.0422 mm Hg)
 Log Koa (Koawin est ): 6.588
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.33E-007 
 Octanol/air (Koa) model: 9.51E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.93E-005 
 Mackay model : 4.27E-005 
 Octanol/air (Koa) model: 7.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.1342 E-12 cm3/molecule-sec
 Half-Life = 0.333 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.994 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 204.5
 Log Koc: 2.311 

 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 = 1.013 (BCF = 10.3)
 log Kow used: 3.32 (estimated)

 Volatilization from Water:
 Henry LC: 1.34E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 56.95 hours (2.373 days)
 Half-Life from Model Lake : 728.1 hours (30.34 days)

 Removal In Wastewater Treatment:
 Total removal: 10.19 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 9.35 percent
 Total to Air: 0.68 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.362 7.99 1000 
 Water 17.7 900 1000 
 Soil 81.1 1.8e+003 1000 
 Sediment 0.839 8.1e+003 0 
 Persistence Time: 1.02e+003 hr




 

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