ChemSpider 2D Image | 5-Chloro-N-[3-(1H-imidazol-1-yl)propyl]-2-methoxybenzamide | C14H16ClN3O2

5-Chloro-N-[3-(1H-imidazol-1-yl)propyl]-2-methoxybenzamide

  • Molecular FormulaC14H16ClN3O2
  • Average mass293.749 Da
  • Monoisotopic mass293.093109 Da
  • ChemSpider ID2735301

More details:

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

5-Chlor-N-[3-(1H-imidazol-1-yl)propyl]-2-methoxybenzamid [German] [ACD/IUPAC Name]
5-Chloro-N-[3-(1H-imidazol-1-yl)propyl]-2-methoxybenzamide [ACD/IUPAC Name]
5-Chloro-N-[3-(1H-imidazol-1-yl)propyl]-2-méthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-chloro-N-[3-(1H-imidazol-1-yl)propyl]-2-methoxy- [ACD/Index Name]
349429-44-3 [RN]
5-chloro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzamide
5-Chloro-N-(3-imidazol-1-yl-propyl)-2-methoxy-benzamide
5-CHLORO-N-[3-(IMIDAZOL-1-YL)PROPYL]-2-METHOXYBENZAMIDE
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD01356767

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 503.9±50.0 °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: 258.6±30.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 78.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.76
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 17.36
    ACD/KOC (pH 7.4): 244.87
    Polar Surface Area: 56 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 233.4±7.0 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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-010  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  67.99
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.683E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -10.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7673
   Biowin2 (Non-Linear Model)     :   0.8534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2311  (months      )
   Biowin4 (Primary Survey Model) :   3.5411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3642
   Biowin6 (MITI Non-Linear Model):   0.1260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5302
 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):  5.65E-006 Pa (4.24E-008 mm Hg)
  Log Koa (Koawin est  ): 13.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  7.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3251 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  708.3
      Log Koc:  2.850 

 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 = 1.367 (BCF = 23.31)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.454E+009  hours   (1.022E+008 days)
    Half-Life from Model Lake : 2.677E+010  hours   (1.115E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       6.64e-005       4.64         1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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