ChemSpider 2D Image | 3,4,5-Trimethoxy-N-(5-nitro-2-pyridinyl)benzamide | C15H15N3O6

3,4,5-Trimethoxy-N-(5-nitro-2-pyridinyl)benzamide

  • Molecular FormulaC15H15N3O6
  • Average mass333.296 Da
  • Monoisotopic mass333.096100 Da
  • ChemSpider ID2160708

More details:

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

3,4,5-Trimethoxy-N-(5-nitro-2-pyridinyl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-(5-nitro-2-pyridinyl)benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-(5-nitro-2-pyridinyl)benzamide [French] [ACD/IUPAC Name]
3,4,5-trimethoxy-N-(5-nitropyridin-2-yl)benzamide
Benzamide, 3,4,5-trimethoxy-N-(5-nitro-2-pyridinyl)- [ACD/Index Name]
3,4,5-Trimethoxy-N-(5-nitro-pyridin-2-yl)-benzamide
355812-91-8 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD00115485
N-(5-nitro(2-pyridyl))(3,4,5-trimethoxyphenyl)carboxamide

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

BIM-0046089.P001 [DBID]
CBMicro_046369 [DBID]
MLS000666620 [DBID]
SMR000268295 [DBID]
ZINC04045952 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 458.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.2±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 85.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 7.68
    ACD/KOC (pH 5.5): 149.67
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 7.67
    ACD/KOC (pH 7.4): 149.50
    Polar Surface Area: 116 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 245.4±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  49.29
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  498.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -16.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7351
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8503  (months      )
   Biowin4 (Primary Survey Model) :   3.6765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2541
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5134
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 18.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  6.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2522 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  691.9
      Log Koc:  2.840 

 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 = 0.932 (BCF = 8.543)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.159E+014  hours   (3.4E+013 days)
    Half-Life from Model Lake : 8.901E+015  hours   (3.709E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       7.7e-010        2.88         1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 2.01e+003 hr

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