ChemSpider 2D Image | 5-Chloro-2-methoxy-N-(4-pyridinyl)benzamide | C13H11ClN2O2

5-Chloro-2-methoxy-N-(4-pyridinyl)benzamide

  • Molecular FormulaC13H11ClN2O2
  • Average mass262.692 Da
  • Monoisotopic mass262.050903 Da
  • ChemSpider ID758815

More details:

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

5-Chlor-2-methoxy-N-(4-pyridinyl)benzamid [German] [ACD/IUPAC Name]
5-Chloro-2-methoxy-N-(4-pyridinyl)benzamide [ACD/IUPAC Name]
5-Chloro-2-méthoxy-N-(4-pyridinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 5-chloro-2-methoxy-N-4-pyridinyl- [ACD/Index Name]
(5-chloro-2-methoxyphenyl)-N-(4-pyridyl)carboxamide
349426-19-3 [RN]
5703-54-8 [RN]
5-chloro-2-methoxy-N-(pyridin-4-yl)benzamide
5-chloro-2-methoxy-N-4-pyridinylbenzamide
5-chloro-2-methoxy-N-pyridin-4-ylbenzamide
More...

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

AO-548/40047493 [DBID]
BAS 06764309 [DBID]
BIM-0049150.P001 [DBID]
CBMicro_049157 [DBID]
ZINC00433996 [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: 359.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.2±26.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 70.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 12.30
    ACD/KOC (pH 5.5): 153.51
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 36.02
    ACD/KOC (pH 7.4): 449.42
    Polar Surface Area: 51 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 197.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-008  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  82.01
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  896.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.044E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -11.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6276
   Biowin2 (Non-Linear Model)     :   0.6375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0855  (months      )
   Biowin4 (Primary Survey Model) :   3.5672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2831
   Biowin6 (MITI Non-Linear Model):   0.0649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0626
 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):  0.000252 Pa (1.89E-006 mm Hg)
  Log Koa (Koawin est  ): 14.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  54.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.301 
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9092 E-12 cm3/molecule-sec
      Half-Life =     1.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  427.3
      Log Koc:  2.631 

 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 = 1.454 (BCF = 28.45)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+010  hours   (5.64E+008 days)
    Half-Life from Model Lake : 1.477E+011  hours   (6.153E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       5.81e-007       28.8         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement