ChemSpider 2D Image | 2-Nitro-N-(3-pyridinylmethyl)-5-(1-pyrrolidinyl)aniline | C16H18N4O2

2-Nitro-N-(3-pyridinylmethyl)-5-(1-pyrrolidinyl)aniline

  • Molecular FormulaC16H18N4O2
  • Average mass298.340 Da
  • Monoisotopic mass298.142975 Da
  • ChemSpider ID2174870

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

2-Nitro-N-(3-pyridinylmethyl)-5-(1-pyrrolidinyl)anilin [German] [ACD/IUPAC Name]
2-Nitro-N-(3-pyridinylmethyl)-5-(1-pyrrolidinyl)aniline [ACD/IUPAC Name]
2-Nitro-N-(3-pyridinylméthyl)-5-(1-pyrrolidinyl)aniline [French] [ACD/IUPAC Name]
2-nitro-N-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-yl)aniline
3-Pyridinemethanamine, N-[2-nitro-5-(1-pyrrolidinyl)phenyl]- [ACD/Index Name]
(2-Nitro-5-pyrrolidin-1-yl-phenyl)-pyridin-3-ylmethyl-amine
(2-nitro-5-pyrrolidinylphenyl)(3-pyridylmethyl)amine
2-nitro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylaniline
2-NITRO-N-[(PYRIDIN-3-YL)METHYL]-5-(PYRROLIDIN-1-YL)ANILINE
3-{[2-nitro-5-(1-pyrrolidinyl)anilino]methyl}pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2546/0108379 [DBID]
AG-670/15543017 [DBID]
ZINC04331628 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 539.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.8±30.1 °C
    Index of Refraction: 1.666
    Molar Refractivity: 85.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 162.51
    ACD/KOC (pH 5.5): 1245.20
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 204.74
    ACD/KOC (pH 7.4): 1568.78
    Polar Surface Area: 74 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 229.2±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-016  (Modified Grain method)
    Subcooled liquid VP: 2.68E-013 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):  9.113e+004
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2392.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.553E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -21.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0115
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9337  (months      )
   Biowin4 (Primary Survey Model) :   3.0007  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3830
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4686
 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):  3.57E-011 Pa (2.68E-013 mm Hg)
  Log Koa (Koawin est  ): 22.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E+004 
       Octanol/air (Koa) model:  3.27E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.1705 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.524E+005
      Log Koc:  5.183 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.703E+020  hours   (7.094E+018 days)
    Half-Life from Model Lake : 1.857E+021  hours   (7.739E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       3.86e-010       1.15         1000       
   Water     47.2            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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