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Search term: MF = 'C_{22}H_{17}N_{3}O_{3}'
ChemSpider 2D Image | N-[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide | C22H17N3O3

N-[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC22H17N3O3
  • Average mass371.389 Da
  • Monoisotopic mass371.126984 Da
  • ChemSpider ID929427

More details:

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

1,3-Benzodioxole-5-carboxamide, N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]- [ACD/Index Name]
N-[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-[5-(1H-Benzimidazol-2-yl)-2-méthylphényl]-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
701940-00-3 [RN]
Benzo[1,3]dioxole-5-carboxylic acid [5-(1H-benzoimidazol-2-yl)-2-methyl-phenyl]-amide
N-[5-(1H-benzimidazol-2-yl)-2-methyl-phenyl]-piperonylamide

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

BAS 07437524 [DBID]
MLS000560277 [DBID]
SMR000178541 [DBID]
ZINC00809539 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.733
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 197.99
    ACD/KOC (pH 5.5): 1394.05
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 275.16
    ACD/KOC (pH 7.4): 1937.42
    Polar Surface Area: 76 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 69.8±3.0 dyne/cm
    Molar Volume: 266.7±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-016  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  2.874
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.924E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -15.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0994
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1331  (months      )
   Biowin4 (Primary Survey Model) :   3.6030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2677
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8218
 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):  6.79E-011 Pa (5.09E-013 mm Hg)
  Log Koa (Koawin est  ): 19.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.42E+004 
       Octanol/air (Koa) model:  4.12E+006 
   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 = 108.2635 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 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    :  4609
      Log Koc:  3.664 

 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 = 2.189 (BCF = 154.3)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.378E+014  hours   (5.74E+012 days)
    Half-Life from Model Lake : 1.503E+015  hours   (6.262E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.000151        2.37         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.43            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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