ChemSpider 2D Image | 4-[(Acetoxymethyl)nitrosamino]-1-(3-pyridyl)-1-butanone | C12H15N3O4

4-[(Acetoxymethyl)nitrosamino]-1-(3-pyridyl)-1-butanone

  • Molecular FormulaC12H15N3O4
  • Average mass265.265 Da
  • Monoisotopic mass265.106262 Da
  • ChemSpider ID106790

More details:






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

{Nitroso[4-oxo-4-(3-pyridinyl)butyl]amino}methyl acetate [ACD/IUPAC Name]
{Nitroso[4-oxo-4-(3-pyridinyl)butyl]amino}methyl-acetat [German] [ACD/IUPAC Name]
{Nitroso[4-oxo-4-(pyridin-3-yl)butyl]amino}methyl acetate
127686-49-1 [RN]
1-Butanone, 4-[[(acetyloxy)methyl]nitrosoamino]-1-(3-pyridinyl)- [ACD/Index Name]
4-[(Acetoxymethyl)nitrosamino]-1-(3-pyridyl)-1-butanone
Acétate de {nitroso[4-oxo-4-(3-pyridinyl)butyl]amino}méthyle [French] [ACD/IUPAC Name]
(nitroso(4-oxo-4-(pyridin-3-yl)butyl)amino)methyl acetate
[nitroso-(4-oxo-4-pyridin-3-ylbutyl)amino]methyl acetate
1-Butanone, 4-(((acetyloxy)methyl)nitrosoamino)-1-(3-pyridinyl)-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 476.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 241.8±25.9 °C
    Index of Refraction: 1.556
    Molar Refractivity: 69.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 0.19
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.51
    ACD/KOC (pH 5.5): 46.77
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.52
    ACD/KOC (pH 7.4): 47.00
    Polar Surface Area: 89 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 215.0±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) =  0.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  410.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  156.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.13E-007  (Modified Grain method)
        Subcooled liquid VP: 1.13E-005 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):  5041
           log Kow used: 0.69 (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
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.00E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.552E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.69  (KowWin est)
      Log Kaw used:  -11.911  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.601
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1232
       Biowin2 (Non-Linear Model)     :   0.1162
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1314  (months      )
       Biowin4 (Primary Survey Model) :   3.6715  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3774
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8998
     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):  0.00151 Pa (1.13E-005 mm Hg)
      Log Koa (Koawin est  ): 12.601
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00199 
           Octanol/air (Koa) model:  0.979 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0671 
           Mackay model           :  0.137 
           Octanol/air (Koa) model:  0.987 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  30.3034 E-12 cm3/molecule-sec
          Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.236 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  471.1
          Log Koc:  2.673 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  8.876E-001  L/mol-sec
      Kb Half-Life at pH 8:       9.038  days   
      Kb Half-Life at pH 7:      90.382  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.69 (estimated)
    
     Volatilization from Water:
        Henry LC:  3E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.179E+010  hours   (1.324E+009 days)
        Half-Life from Model Lake : 3.468E+011  hours   (1.445E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       3.62e-007       8.47         1000       
       Water     46.2            1.44e+003    1000       
       Soil      53.7            2.88e+003    1000       
       Sediment  0.0942          1.3e+004     0          
         Persistence Time: 1.23e+003 hr
    
    
    
    
                        

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