ChemSpider 2D Image | MFCD00844910 | C13H11N3O3

MFCD00844910

  • Molecular FormulaC13H11N3O3
  • Average mass257.245 Da
  • Monoisotopic mass257.080048 Da
  • ChemSpider ID639143

More details:

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

4-Nitro-N-(2-pyridinylmethyl)benzamid [German] [ACD/IUPAC Name]
4-Nitro-N-(2-pyridinylmethyl)benzamide [ACD/IUPAC Name]
4-Nitro-N-(2-pyridinylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-nitro-N-(2-pyridinylmethyl)- [ACD/Index Name]
MFCD00844910
4-nitro-N-(2-pyridylmethyl)benzamide
4-nitro-N-(pyridin-2-ylmethyl)benzamide
4-NITRO-N-[(PYRIDIN-2-YL)METHYL]BENZAMIDE
4-Nitro-N-pyridin-2-ylmethyl-benzamide
5353-97-9 [RN]
More...

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

AG-670/36149033 [DBID]
BIM-0019205.P001 [DBID]
CBMicro_019219 [DBID]
Maybridge1_003366 [DBID]
MLS000699824 [DBID]
SMR000226007 [DBID]
ZINC00145300 [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: 503.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.4±27.3 °C
    Index of Refraction: 1.624
    Molar Refractivity: 69.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 8.92
    ACD/KOC (pH 5.5): 163.87
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.45
    ACD/KOC (pH 7.4): 173.67
    Polar Surface Area: 88 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 195.5±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-009  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  8464
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7778.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.439E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -13.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3756
   Biowin2 (Non-Linear Model)     :   0.1091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1927  (months      )
   Biowin4 (Primary Survey Model) :   3.5549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1376
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0756
 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):  6.12E-005 Pa (4.59E-007 mm Hg)
  Log Koa (Koawin est  ): 14.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.049 
       Octanol/air (Koa) model:  103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.639 
       Mackay model           :  0.797 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4041 E-12 cm3/molecule-sec
      Half-Life =     1.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3472
      Log Koc:  3.541 

 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 = 0.487 (BCF = 3.066)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.626E+011  hours   (1.927E+010 days)
    Half-Life from Model Lake : 5.046E+012  hours   (2.103E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       6.3e-008        24.7         1000       
   Water     33.7            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement