Thozalinone C11H12N2O2 structure – Flashcards

Flashcard maker : Cara Robinson

C11H12N2O2 structure
Molecular Formula C11H12N2O2
Average mass 204.225 Da
Density 1.2±0.1 g/cm3
Boiling Point 294.8±43.0 °C at 760 mmHg
Flash Point 132.1±28.2 °C
Molar Refractivity 57.0±0.5 cm3
Polarizability 22.6±0.5 10-24cm3
Surface Tension 42.0±7.0 dyne/cm
Molar Volume 170.2±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      134.5 °C Jean-Claude Bradley Open Melting Point Dataset 18955
      133 °C Jean-Claude Bradley Open Melting Point Dataset 12924, 8908
  • Gas Chromatography
    • Retention Index (Kovats):

      1653 (estimated with error: 89) NIST Spectra mainlib_121014
    • Retention Index (Normal Alkane):

      2040 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 655050; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 294.8±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 132.1±28.2 °C
Index of Refraction: 1.585
Molar Refractivity: 57.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.34
ACD/KOC (pH 5.5): 82.43
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.34
ACD/KOC (pH 7.4): 82.43
Polar Surface Area: 42 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 170.2±7.0 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) = -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 347.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 123.12 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.23E-005 (Modified Grain method)
 MP (exp database): 134.5 deg C
 Subcooled liquid VP: 0.000155 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): 6.507e+004
 log Kow used: -0.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.5879e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.89E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.080E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.23 (KowWin est)
 Log Kaw used: -9.491 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.261
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7784
 Biowin2 (Non-Linear Model) : 0.8708
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7699 (weeks )
 Biowin4 (Primary Survey Model) : 3.5580 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1367
 Biowin6 (MITI Non-Linear Model): 0.0781
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4511
 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): 0.0207 Pa (0.000155 mm Hg)
 Log Koa (Koawin est ): 9.261
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000145 
 Octanol/air (Koa) model: 0.000448 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00522 
 Mackay model : 0.0115 
 Octanol/air (Koa) model: 0.0346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 78.8359 E-12 cm3/molecule-sec
 Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.628 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00835 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 638.4
 Log Koc: 2.805 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.23 (estimated)

 Volatilization from Water:
 Henry LC: 7.89E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.06E+008 hours (4.419E+006 days)
 Half-Life from Model Lake : 1.157E+009 hours (4.82E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.000187 3.26 1000 
 Water 38.7 360 1000 
 Soil 61.2 720 1000 
 Sediment 0.0712 3.24e+003 0 
 Persistence Time: 581 hr




 

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