ChemSpider 2D Image | 2-(4-Nitrophenyl)-N-(2-pyridinylmethyl)acetamide | C14H13N3O3

2-(4-Nitrophenyl)-N-(2-pyridinylmethyl)acetamide

  • Molecular FormulaC14H13N3O3
  • Average mass271.271 Da
  • Monoisotopic mass271.095703 Da
  • ChemSpider ID660562

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

2-(4-Nitrophenyl)-N-(2-pyridinylmethyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Nitrophenyl)-N-(2-pyridinylmethyl)acetamide [ACD/IUPAC Name]
2-(4-Nitrophényl)-N-(2-pyridinylméthyl)acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, 4-nitro-N-(2-pyridinylmethyl)- [ACD/Index Name]
2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide
2-(4-NITROPHENYL)-N-[(PYRIDIN-2-YL)METHYL]ACETAMIDE
2-(4-Nitro-phenyl)-N-pyridin-2-ylmethyl-acetamide
2-{4-nitrophenyl}-N-(2-pyridinylmethyl)acetamide
332116-52-6 [RN]
AC1LFKKI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13115432 [DBID]
BAS 01129008 [DBID]
BIM-0000475.P001 [DBID]
CBMicro_000568 [DBID]
EU-0007151 [DBID]
ZINC00209650 [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: 553.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.2±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.60
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.10
    ACD/KOC (pH 5.5): 153.58
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.47
    ACD/KOC (pH 7.4): 160.63
    Polar Surface Area: 88 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 210.5±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-009  (Modified Grain method)
    Subcooled liquid VP: 2.36E-007 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):  1.03e+004
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8490.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -13.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4236
   Biowin2 (Non-Linear Model)     :   0.1516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0869  (months      )
   Biowin4 (Primary Survey Model) :   3.4661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2350
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1974
 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):  3.15E-005 Pa (2.36E-007 mm Hg)
  Log Koa (Koawin est  ): 14.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0953 
       Octanol/air (Koa) model:  163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.775 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5548 E-12 cm3/molecule-sec
      Half-Life =     0.926 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.536E+004
      Log Koc:  4.186 

 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 = 0.338 (BCF = 2.18)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+012  hours   (4.864E+010 days)
    Half-Life from Model Lake : 1.274E+013  hours   (5.307E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       4.7e-008        22.2         1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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