NNK C10H13N3O2 structure Flashcard

C10H13N3O2 structure
Molecular FormulaC10H13N3O2
Average mass207.229 Da
Density1.2±0.1 g/cm3
Boiling Point423.9±25.0 °C at 760 mmHg
Flash Point210.2±23.2 °C
Molar Refractivity57.7±0.5 cm3
Polarizability22.9±0.5 10-24cm3
Surface Tension44.8±7.0 dyne/cm
Molar Volume179.0±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      71-73 °C Oxford University Chemical Safety Data (No longer updated) More details
      72 °C Jean-Claude Bradley Open Melting Point Dataset 15426
      63 °C Jean-Claude Bradley Open Melting Point Dataset 22722
      63-65 °C Alfa Aesar L14860
      64-67 °C LabNetwork LN01285701
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      45 Alfa Aesar L14860
      53-45 Alfa Aesar L14860
      Danger Alfa Aesar L14860
      H350 Alfa Aesar L14860
      Handle as a possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      HIGHLY TOXIC Alfa Aesar L14860
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar L14860
  • Gas Chromatography
    • Retention Index (Kovats):

      1780 (estimated with error: 89) NIST Spectra mainlib_290768, replib_353116
    • Retention Index (Normal Alkane):

      1935 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 260 C; End time: 5 min; Start time: 1 min; CAS no: 64091914; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Andersen, R.A.; Fleming, P.D.; Burton, H.R.; Hamilton-Kemp, T.R.; Sutton, T.G., N’-Acyl and N’-nitroso pyridine alkaloids in alkaloid lines of burley tobacco during growth and air-curing, J. Agric. Food Chem., 37(1), 1989, 44-50.) 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: 423.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.2±23.2 °C
Index of Refraction: 1.557
Molar Refractivity: 57.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.93
ACD/KOC (pH 5.5): 55.60
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.94
ACD/KOC (pH 7.4): 55.86
Polar Surface Area: 63 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 179.0±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) = -0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 361.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 118.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.66E-005 (Modified Grain method)
 MP (exp database): 64 deg C
 Subcooled liquid VP: 0.000154 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): 4.046e+004
 log Kow used: -0.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.32E-013 atm-m3/mole
 Group Method: 8.29E-014 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.488E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.00 (KowWin est)
 Log Kaw used: -10.588 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.588
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0233
 Biowin2 (Non-Linear Model) : 0.0050
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1194 (months )
 Biowin4 (Primary Survey Model) : 3.5263 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1569
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7019
 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): 0.0205 Pa (0.000154 mm Hg)
 Log Koa (Koawin est ): 10.588
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000146 
 Octanol/air (Koa) model: 0.00951 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00525 
 Mackay model : 0.0116 
 Octanol/air (Koa) model: 0.432 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.6281 E-12 cm3/molecule-sec
 Half-Life = 0.607 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.281 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 944.2
 Log Koc: 2.975 

 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: -0.00 (estimated)

 Volatilization from Water:
 Henry LC: 8.29E-014 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.017E+010 hours (4.236E+008 days)
 Half-Life from Model Lake : 1.109E+011 hours (4.621E+009 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 9.58e-007 14.6 1000 
 Water 48.8 1.44e+003 1000 
 Soil 51.1 2.88e+003 1000 
 Sediment 0.0957 1.3e+004 0 
 Persistence Time: 1.18e+003 hr




 

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