ChemSpider 2D Image | NNK | C10H13N3O2

NNK

  • Molecular FormulaC10H13N3O2
  • Average mass207.229 Da
  • Monoisotopic mass207.100784 Da
  • ChemSpider ID43038

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Butanone, 4-(methylnitrosamino)-1-(3-pyridyl)-
1-Butanone, 4-(methylnitrosoamino)-1-(3-pyridinyl)- [ACD/Index Name]
4-(Methylnitrosamino)-1-(3-pyridinyl)-1-butanone
4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone
4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone
4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE
4-[Methyl(nitroso)amino]-1-(3-pyridinyl)-1-butanon [German] [ACD/IUPAC Name]
4-[Methyl(nitroso)amino]-1-(3-pyridinyl)-1-butanone [ACD/IUPAC Name]
4-[Méthyl(nitroso)amino]-1-(3-pyridinyl)-1-butanone [French] [ACD/IUPAC Name]
4-[Methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3548355 [DBID]
CCRIS 1150 [DBID]
CHEBI:32692 [DBID]
ZINC05239470 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • 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, version: 14.00

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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