fentoxan C12H10N2O structure

C12H10N2O structure
Molecular Formula C12H10N2O
Average mass 198.221 Da
Density 1.1±0.1 g/cm3
Boiling Point 336.0±25.0 °C at 760 mmHg
Flash Point 157.0±23.2 °C
Molar Refractivity 60.6±0.5 cm3
Polarizability 24.0±0.5 10-24cm3
Surface Tension 44.0±7.0 dyne/cm
Molar Volume 181.5±7.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/22 Alfa Aesar B20021
      28 Alfa Aesar B20021
      H302-H312-H332 Alfa Aesar B20021
      Harmful and irritating. Possible irreversible damage risk Alfa Aesar B20021
      P302+P352 Alfa Aesar B20021
      Warning Alfa Aesar B20021
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B20021
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1846 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 495487; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Contemporary State of Informational Maintenance for Gas Chromatographic Identification of Chlorinated Polycyclic Aromatic Compounds, Zh. Ecol. Khim., 3(2), 1994, 111-119, In original 39-48.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 336.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 157.0±23.2 °C
Index of Refraction: 1.582
Molar Refractivity: 60.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 41 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 181.5±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) = -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 499.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 212.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.98E-012 (Modified Grain method)
 Subcooled liquid VP: 1.94E-010 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): 9.243e+004
 log Kow used: -0.88 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 15.492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.53E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.616E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.88 (KowWin est)
 Log Kaw used: -13.204 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.324
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9089
 Biowin2 (Non-Linear Model) : 0.9776
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8029 (weeks )
 Biowin4 (Primary Survey Model) : 3.5701 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1923
 Biowin6 (MITI Non-Linear Model): 0.1456
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1196
 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): 2.59E-008 Pa (1.94E-010 mm Hg)
 Log Koa (Koawin est ): 12.324
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 116 
 Octanol/air (Koa) model: 0.518 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1895 E-12 cm3/molecule-sec
 Half-Life = 8.992 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 107.900 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3231
 Log Koc: 3.509 

 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: -0.88 (estimated)

 Volatilization from Water:
 Henry LC: 1.53E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.401E+011 hours (2.251E+010 days)
 Half-Life from Model Lake : 5.892E+012 hours (2.455E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.00023 216 1000 
 Water 38.9 360 1000 
 Soil 61 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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