ChemSpider 2D Image | 1-Nitroso-5-(3-pyridinyl)-2-pyrrolidinyl acetate | C11H13N3O3

1-Nitroso-5-(3-pyridinyl)-2-pyrrolidinyl acetate

  • Molecular FormulaC11H13N3O3
  • Average mass235.239 Da
  • Monoisotopic mass235.095688 Da
  • ChemSpider ID131720

More details:






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

1-Nitroso-5-(3-pyridinyl)-2-pyrrolidinyl acetate [ACD/IUPAC Name]
1-Nitroso-5-(3-pyridinyl)-2-pyrrolidinyl-acetat [German] [ACD/IUPAC Name]
2-Pyrrolidinol, 1-nitroso-5-(3-pyridinyl)-, acetate (ester) [ACD/Index Name]
Acétate de 1-nitroso-5-(3-pyridinyl)-2-pyrrolidinyle [French] [ACD/IUPAC Name]
(±)-N'-Nitrosonornicotine 5?-acetate
(±)-N'-NITROSONORNICOTINE 5'-ACETATE
(1-nitroso-5-pyridin-3-ylpyrrolidin-2-yl) acetate
1-Nitroso-5-(3-pyridinyl)-2-pyrrolidinol [ACD/IUPAC Name]
1-Nitroso-5-(3-pyridinyl)-2-pyrrolidinol acetate
5'-Acetoxy-N'-nitrosonornicotine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 418.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.6±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 61.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.45
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 32.26
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 46.79
Polar Surface Area: 72 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 173.1±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-006  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  9.003e+004
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0469e+005 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 :   8.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -9.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1307
   Biowin2 (Non-Linear Model)     :   0.2407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2202  (months      )
   Biowin4 (Primary Survey Model) :   3.7370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1934
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0202
 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):  0.00945 Pa (7.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000317 
       Octanol/air (Koa) model:  0.00652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  0.343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6556 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2733
      Log Koc:  3.437 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.069E-002  L/mol-sec
  Kb Half-Life at pH 8:     261.386  days   
  Kb Half-Life at pH 7:       7.156  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+008  hours   (4.665E+006 days)
    Half-Life from Model Lake : 1.221E+009  hours   (5.089E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.71e-005       6.47         1000       
   Water     43.9            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.27e+003 hr




                    

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