ChemSpider 2D Image | 2-(Benzoylamino)-N-[3-(1H-imidazol-1-yl)propyl]benzamide | C20H20N4O2

2-(Benzoylamino)-N-[3-(1H-imidazol-1-yl)propyl]benzamide

  • Molecular FormulaC20H20N4O2
  • Average mass348.398 Da
  • Monoisotopic mass348.158630 Da
  • ChemSpider ID575910

More details:

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

2-(Benzoylamino)-N-[3-(1H-imidazol-1-yl)propyl]benzamid [German] [ACD/IUPAC Name]
2-(Benzoylamino)-N-[3-(1H-imidazol-1-yl)propyl]benzamide [ACD/IUPAC Name]
2-(Benzoylamino)-N-[3-(1H-imidazol-1-yl)propyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-(benzoylamino)-N-[3-(1H-imidazol-1-yl)propyl]- [ACD/Index Name]
2-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
2-BENZAMIDO-N-[3-(1H-IMIDAZOL-1-YL)PROPYL]BENZAMIDE
2-BENZAMIDO-N-[3-(IMIDAZOL-1-YL)PROPYL]BENZAMIDE
2-Benzoylamino-N-(3-imidazol-1-yl-propyl)-benzamide
380646-67-3 [RN]
N-(3-imidazolylpropyl)[2-(phenylcarbonylamino)phenyl]carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/14761123 [DBID]
BAS 01816662 [DBID]
BIM-0043000.P001 [DBID]
CBMicro_042932 [DBID]
MLS000077681 [DBID]
SMR000036041 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 548.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.6±25.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 101.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.11
    ACD/KOC (pH 5.5): 14.38
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 23.47
    ACD/KOC (pH 7.4): 303.24
    Polar Surface Area: 76 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 288.4±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-015  (Modified Grain method)
    Subcooled liquid VP: 5.77E-012 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):  9.897
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.183E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -12.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1301
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7608  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1758
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1487
 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):  7.69E-010 Pa (5.77E-012 mm Hg)
  Log Koa (Koawin est  ): 16.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E+003 
       Octanol/air (Koa) model:  3.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8683 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1348
      Log Koc:  3.130 

 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 = 1.830 (BCF = 67.63)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.262E+011  hours   (1.359E+010 days)
    Half-Life from Model Lake : 3.559E+012  hours   (1.483E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0073          4.15         1000       
   Water     12.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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