ChemSpider 2D Image | 2-(4-butyrylamino-2-nitrobenzyl)pyridine | C16H17N3O3

2-(4-butyrylamino-2-nitrobenzyl)pyridine

  • Molecular FormulaC16H17N3O3
  • Average mass299.324 Da
  • Monoisotopic mass299.126984 Da
  • ChemSpider ID2309798

More details:

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

2-(4-butyrylamino-2-nitrobenzyl)pyridine
Butanamide, N-[3-nitro-4-(2-pyridinylmethyl)phenyl]- [ACD/Index Name]
N-[3-Nitro-4-(2-pyridinylmethyl)phenyl]butanamid [German] [ACD/IUPAC Name]
N-[3-Nitro-4-(2-pyridinylmethyl)phenyl]butanamide [ACD/IUPAC Name]
N-[3-Nitro-4-(2-pyridinylméthyl)phényl]butanamide [French] [ACD/IUPAC Name]
63233-46-5 [RN]
Butanamide, N-(3-nitro-4-(2-pyridinylmethyl)phenyl)-
KW-6055
MFCD00883670
N-(3-Nitro-4-(2-pyridinylmethyl)phenyl)butanamide
More...

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

KW 6055 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 492.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.7±28.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 83.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 70.14
    ACD/KOC (pH 5.5): 706.82
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 78.21
    ACD/KOC (pH 7.4): 788.17
    Polar Surface Area: 88 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 240.0±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-010  (Modified Grain method)
    Subcooled liquid VP: 6.18E-008 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):  71.88
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.099E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4103
   Biowin2 (Non-Linear Model)     :   0.1072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0249  (months      )
   Biowin4 (Primary Survey Model) :   3.4257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1718
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1222
 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):  8.24E-006 Pa (6.18E-008 mm Hg)
  Log Koa (Koawin est  ): 16.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  5.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8467 E-12 cm3/molecule-sec
      Half-Life =     1.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.091E+004
      Log Koc:  4.038 

 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 = 2.137 (BCF = 137.1)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.026E+011  hours   (8.441E+009 days)
    Half-Life from Model Lake :  2.21E+012  hours   (9.209E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       4.88e-007       32.7         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement