ChemSpider 2D Image | 3-Nitro-2-(1-pyrrolidinyl)pyridine | C9H11N3O2

3-Nitro-2-(1-pyrrolidinyl)pyridine

  • Molecular FormulaC9H11N3O2
  • Average mass193.202 Da
  • Monoisotopic mass193.085129 Da
  • ChemSpider ID2045198

More details:

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

26820-73-5 [RN]
3-Nitro-2-(1-pyrrolidinyl)pyridin [German] [ACD/IUPAC Name]
3-Nitro-2-(1-pyrrolidinyl)pyridine [ACD/IUPAC Name]
3-Nitro-2-(1-pyrrolidinyl)pyridine [French] [ACD/IUPAC Name]
3-nitro-2-(pyrrolidin-1-yl)pyridine
Pyridine, 3-nitro-2-(1-pyrrolidinyl)- [ACD/Index Name]
[26820-73-5] [RN]
3-nitro-2-pyrrolidin-1-ylpyridine
3-nitro-2-pyrrolidin-1-yl-pyridine
3-nitro-2-pyrrolidinylpyridine
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 339.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 158.8±23.7 °C
    Index of Refraction: 1.602
    Molar Refractivity: 51.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.42
    ACD/KOC (pH 5.5): 362.25
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.51
    ACD/KOC (pH 7.4): 363.49
    Polar Surface Area: 62 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 149.0±3.0 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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 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):  3.761e+004
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7018e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -17.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2953
   Biowin2 (Non-Linear Model)     :   0.0263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1103
   Biowin6 (MITI Non-Linear Model):   0.0563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8018
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 17.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  8.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4299 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1611
      Log Koc:  3.207 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.58E+015  hours   (3.575E+014 days)
    Half-Life from Model Lake :  9.36E+016  hours   (3.9E+015 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       1.37e-009       12           1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

    Click to predict properties on the Chemicalize site


    Advertisement