4-Acetotoluide C9H11NO structure

Flashcard maker : Collin Foley

C9H11NO structure
Molecular FormulaC9H11NO
Average mass149.190 Da
Density1.1±0.1 g/cm3
Boiling Point307.8±11.0 °C at 760 mmHg
Flash Point177.7±4.2 °C
Molar Refractivity45.3±0.3 cm3
Polarizability18.0±0.5 10-24cm3
Surface Tension39.8±3.0 dyne/cm
Molar Volume138.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      150 °C TCI A0064
      147-150 °C Alfa Aesar
      152-153 °C Sinova SL-01260
      147-150 °C Merck Millipore 1968, 800077
      152 °C Jean-Claude Bradley Open Melting Point Dataset 25964
      149 °C Jean-Claude Bradley Open Melting Point Dataset 5396
      147-150 °C Alfa Aesar A13721
      149-151 °C LabNetwork LN00226065
    • Experimental Boiling Point:

      306-308 °C Alfa Aesar A13721
      307 °C LabNetwork LN00226065
    • Experimental LogP:

      1.543 Vitas-M STL163784
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      150 °C TCI
      150 °C TCI A0064
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar A13721
      26-36/37 Alfa Aesar A13721
      26-37-60 Alfa Aesar
      36/37/38 Alfa Aesar
      GHS07 Biosynth W-108834
      H302; H315; H319; H335 Biosynth W-108834
      H302-H315-H319-H335 Alfa Aesar A13721
      P261; P305+P351+P338 Biosynth W-108834
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13721
      Warning Alfa Aesar A13721
      Warning Biosynth W-108834
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A13721
  • Gas Chromatography
    • Retention Index (Kovats):

      1406 (estimated with error: 83) NIST Spectra mainlib_341116, replib_220789, replib_232011

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 177.7±4.2 °C
Index of Refraction: 1.567
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.88
ACD/KOC (pH 5.5): 152.54
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.88
ACD/KOC (pH 7.4): 152.55
Polar Surface Area: 29 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 138.8±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) = 1.65
 Log Kow (Exper. database match) = 1.70
 Exper. Ref: Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 314.96 (Adapted Stein & Brown method)
 Melting Pt (deg C): 95.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.83E-005 (Modified Grain method)
 MP (exp database): 152 deg C
 BP (exp database): 307 deg C
 Subcooled liquid VP: 0.00134 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): 2703
 log Kow used: 1.70 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1200 mg/L (25 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2450.9 mg/L
 Wat Sol (Exper. database match) = 1200.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.81E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.960E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.70 (exp database)
 Log Kaw used: -6.555 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.255
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9413
 Biowin2 (Non-Linear Model) : 0.9846
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7404 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7694 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4697
 Biowin6 (MITI Non-Linear Model): 0.4779
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5649
 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): 0.179 Pa (0.00134 mm Hg)
 Log Koa (Koawin est ): 8.255
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.68E-005 
 Octanol/air (Koa) model: 4.42E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000606 
 Mackay model : 0.00134 
 Octanol/air (Koa) model: 0.00352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.4589 E-12 cm3/molecule-sec
 Half-Life = 0.692 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.303 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 61.72
 Log Koc: 1.790 

 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 = 0.609 (BCF = 4.064)
 log Kow used: 1.70 (expkow database)

 Volatilization from Water:
 Henry LC: 6.81E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.05E+005 hours (4376 days)
 Half-Life from Model Lake : 1.146E+006 hours (4.774E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.05 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.95 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 0.068 16.6 1000 
 Water 29.5 900 1000 
 Soil 70.3 1.8e+003 1000 
 Sediment 0.0852 8.1e+003 0 
 Persistence Time: 1.21e+003 hr


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