ChemSpider 2D Image | N-{4-[5-(Isobutyrylamino)-1H-benzimidazol-2-yl]phenyl}-2-methylpropanamide | C21H24N4O2

N-{4-[5-(Isobutyrylamino)-1H-benzimidazol-2-yl]phenyl}-2-methylpropanamide

  • Molecular FormulaC21H24N4O2
  • Average mass364.441 Da
  • Monoisotopic mass364.189911 Da
  • ChemSpider ID915978

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

N-{4-[5-(Isobutyrylamino)-1H-benzimidazol-2-yl]phenyl}-2-methylpropanamide
N-{4-[6-(Isobutyrylamino)-1H-benzimidazol-2-yl]phenyl}-2-methylpropanamid [German] [ACD/IUPAC Name]
N-{4-[6-(Isobutyrylamino)-1H-benzimidazol-2-yl]phenyl}-2-methylpropanamide [ACD/IUPAC Name]
N-{4-[6-(Isobutyrylamino)-1H-benzimidazol-2-yl]phényl}-2-méthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, 2-methyl-N-[4-[5-[(2-methyl-1-oxopropyl)amino]-1H-benzimidazol-2-yl]phenyl]-
Propanamide, 2-methyl-N-[4-[6-[(2-methyl-1-oxopropyl)amino]-1H-benzimidazol-2-yl]phenyl]- [ACD/Index Name]
2-methyl-N-(4-{5-[(2-methylpropanoyl)amino]-1H-benzimidazol-2-yl}phenyl)propanamide
2-METHYL-N-[2-[4-(2-METHYLPROPANOYLAMINO)PHENYL]-1H-BENZIMIDAZOL-5-YL]PROPANAMIDE
2-methyl-N-[4-[6-(2-methylpropanoylamino)-1H-benzimidazol-2-yl]phenyl]propanamide
305359-52-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04380185 [DBID]
TimTec1_007333 [DBID]
ZINC00781723 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 76.98
ACD/KOC (pH 5.5): 727.03
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 98.04
ACD/KOC (pH 7.4): 926.01
Polar Surface Area: 87 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 293.3±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-017  (Modified Grain method)
    Subcooled liquid VP: 1.37E-013 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):  13.1
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.434E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -14.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9943
   Biowin2 (Non-Linear Model)     :   0.9614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1610
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6177
 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):  1.83E-011 Pa (1.37E-013 mm Hg)
  Log Koa (Koawin est  ): 17.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+005 
       Octanol/air (Koa) model:  3.53E+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 =  87.1005 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 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    :  1.204E+004
      Log Koc:  4.081 

 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 = 1.633 (BCF = 42.92)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.141E+012  hours   (2.559E+011 days)
    Half-Life from Model Lake :   6.7E+013  hours   (2.792E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0179          2.95         1000       
   Water     13.6            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.332           8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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