ChemSpider 2D Image | N-[4-(1-Methyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]propanamide | C13H13N5O2

N-[4-(1-Methyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]propanamide

  • Molecular FormulaC13H13N5O2
  • Average mass271.275 Da
  • Monoisotopic mass271.106934 Da
  • ChemSpider ID614220

More details:

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

N-[4-(1-Methyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]propanamid [German] [ACD/IUPAC Name]
N-[4-(1-Methyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]propanamide [ACD/IUPAC Name]
N-[4-(1-Méthyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[4-(1-methyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]- [ACD/Index Name]
351365-49-6 [RN]
AC1LE0UE
AGN-PC-0JV6S0
HMS1550C16
LWSBZNVXRUWOPX-UHFFFAOYSA-N
MolPort-001-981-277
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2517/0106935 [DBID]
AN-648/15100052 [DBID]
BAS 02549896 [DBID]
TimTec1_005692 [DBID]
ZINC00088524 [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: 1.702
    Molar Refractivity: 72.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 92.97
    ACD/KOC (pH 5.5): 892.21
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 93.02
    ACD/KOC (pH 7.4): 892.75
    Polar Surface Area: 86 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 188.1±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-011  (Modified Grain method)
    Subcooled liquid VP: 6.05E-009 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):  246.6
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9223.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.354E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -11.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8285
   Biowin2 (Non-Linear Model)     :   0.8639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1148
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2467
 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):  8.07E-007 Pa (6.05E-009 mm Hg)
  Log Koa (Koawin est  ): 14.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72 
       Octanol/air (Koa) model:  28.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9076 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.8
      Log Koc:  2.264 

 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 = 0.979 (BCF = 9.536)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.004E+010  hours   (1.252E+009 days)
    Half-Life from Model Lake : 3.277E+011  hours   (1.366E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       6.32e-005       3.78         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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