ChemSpider 2D Image | 5-Nitro-N-(3,4,5-trimethoxybenzyl)-2-pyridinamine | C15H17N3O5

5-Nitro-N-(3,4,5-trimethoxybenzyl)-2-pyridinamine

  • Molecular FormulaC15H17N3O5
  • Average mass319.313 Da
  • Monoisotopic mass319.116821 Da
  • ChemSpider ID4465492

More details:

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

2-Pyridinamine, 5-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
5-Nitro-N-(3,4,5-trimethoxybenzyl)-2-pyridinamin [German] [ACD/IUPAC Name]
5-Nitro-N-(3,4,5-trimethoxybenzyl)-2-pyridinamine [ACD/IUPAC Name]
5-Nitro-N-(3,4,5-triméthoxybenzyl)-2-pyridinamine [French] [ACD/IUPAC Name]
(5-nitro(2-pyridyl))[(3,4,5-trimethoxyphenyl)methyl]amine
(5-Nitro-pyridin-2-yl)-(3,4,5-trimethoxy-benzyl)-amine
5-nitro-N-(3,4,5-trimethoxybenzyl)pyridin-2-amine
5-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-2-amine
878738-60-4 [RN]
MFCD07397347

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

A4075/0173661 [DBID]
BAS 13090817 [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: 479.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 243.8±28.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.78
    ACD/KOC (pH 5.5): 537.25
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.85
    ACD/KOC (pH 7.4): 537.99
    Polar Surface Area: 98 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 246.7±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-006 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):  85.82
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -13.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2979
   Biowin2 (Non-Linear Model)     :   0.3027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8004  (months      )
   Biowin4 (Primary Survey Model) :   3.3829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0443
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7961
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 16.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  4.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.1750 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4983
      Log Koc:  3.697 

 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 = 1.141 (BCF = 13.84)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.898E+012  hours   (1.208E+011 days)
    Half-Life from Model Lake : 3.162E+013  hours   (1.317E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       4.35e-009       1.22         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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