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Search term: RAVKTZMJCZOEMO (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-(2-{[3-(IMIDAZOL-1-YL)PROPYL]CARBAMOYL}PHENYL)-4-METHOXYBENZAMIDE | C21H22N4O3

N-(2-{[3-(IMIDAZOL-1-YL)PROPYL]CARBAMOYL}PHENYL)-4-METHOXYBENZAMIDE

  • Molecular FormulaC21H22N4O3
  • Average mass378.424 Da
  • Monoisotopic mass378.169189 Da
  • ChemSpider ID2158185

More details:

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

Benzamide, N-[3-(1H-imidazol-1-yl)propyl]-2-[(4-methoxybenzoyl)amino]- [ACD/Index Name]
N-(2-{[3-(1H-IMIDAZOL-1-YL)PROPYL]CARBAMOYL}PHENYL)-4-METHOXYBENZAMIDE
N-(2-{[3-(IMIDAZOL-1-YL)PROPYL]CARBAMOYL}PHENYL)-4-METHOXYBENZAMIDE
N-[3-(1H-Imidazol-1-yl)propyl]-2-[(4-methoxybenzoyl)amino]benzamid [German] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-2-[(4-methoxybenzoyl)amino]benzamide [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-2-[(4-méthoxybenzoyl)amino]benzamide [French] [ACD/IUPAC Name]
389066-51-7 [RN]
6063-11-2 [RN]
N-(3-imidazol-1-ylpropyl)-2-[(4-methoxybenzoyl)amino]benzamide
N-(3-imidazolylpropyl){2-[(4-methoxyphenyl)carbonylamino]phenyl}carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0004014.P001 [DBID]
CBMicro_004027 [DBID]
MLS000109761 [DBID]
SMR000105700 [DBID]
ZINC01836151 [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: 588.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.4±28.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 107.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 1.13
    ACD/KOC (pH 5.5): 14.55
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 23.82
    ACD/KOC (pH 7.4): 306.53
    Polar Surface Area: 85 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 310.1±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-015  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  5.543
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -14.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1196
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1963  (months      )
   Biowin4 (Primary Survey Model) :   3.7897  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2738
   Biowin6 (MITI Non-Linear Model):   0.0644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1730
 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):  1.81E-010 Pa (1.36E-012 mm Hg)
  Log Koa (Koawin est  ): 17.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+004 
       Octanol/air (Koa) model:  7.11E+004 
   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 =  80.5233 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.594 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    :  959.7
      Log Koc:  2.982 

 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 = 1.892 (BCF = 78.06)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.752E+012  hours   (2.397E+011 days)
    Half-Life from Model Lake : 6.275E+013  hours   (2.615E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.00132         3.19         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.592           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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