ChemSpider 2D Image | N-(5-Chloro-2-pyridinyl)-3,4,5-trimethoxybenzamide | C15H15ClN2O4

N-(5-Chloro-2-pyridinyl)-3,4,5-trimethoxybenzamide

  • Molecular FormulaC15H15ClN2O4
  • Average mass322.744 Da
  • Monoisotopic mass322.072021 Da
  • ChemSpider ID586736

More details:

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

Benzamide, N-(5-chloro-2-pyridinyl)-3,4,5-trimethoxy- [ACD/Index Name]
N-(5-Chlor-2-pyridinyl)-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
N-(5-Chloropyridin-2-yl)-3,4,5-trimethoxybenzamide
MFCD00402561
N-(5-chloro(2-pyridyl))(3,4,5-trimethoxyphenyl)carboxamide
N-(5-Chloro-pyridin-2-yl)-3,4,5-trimethoxy-benzamide

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

BAS 02242938 [DBID]
BIM-0001319.P001 [DBID]
CBMicro_001459 [DBID]
EU-0010637 [DBID]
ZINC00036045 [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: 411.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 202.6±28.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 83.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.42
    ACD/KOC (pH 5.5): 362.55
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.40
    ACD/KOC (pH 7.4): 362.38
    Polar Surface Area: 70 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 245.5±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  112.9
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  243.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.771E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -13.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8628
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8366  (months      )
   Biowin4 (Primary Survey Model) :   3.6348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4793
   Biowin6 (MITI Non-Linear Model):   0.1237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3252
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 16.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  4.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6456 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  971.7
      Log Koc:  2.988 

 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 = 1.015 (BCF = 10.36)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.293E+012  hours   (1.789E+011 days)
    Half-Life from Model Lake : 4.683E+013  hours   (1.951E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       1.61e-008       2.86         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


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