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

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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