ChemSpider 2D Image | 4-[1-(3-Methoxybenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine | C17H15N5O2

4-[1-(3-Methoxybenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID1240156

More details:






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

1,2,5-Oxadiazol-3-amine, 4-[1-[(3-methoxyphenyl)methyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
4-[1-(3-Methoxybenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amin [German] [ACD/IUPAC Name]
4-[1-(3-Methoxybenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine [ACD/IUPAC Name]
4-[1-(3-Méthoxybenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine [French] [ACD/IUPAC Name]
4-[1-[(3-methoxyphenyl)methyl]-2-benzimidazolyl]-1,2,5-oxadiazol-3-amine
4-[1-(3-Methoxy-benzyl)-1H-benzoimidazol-2-yl]-furazan-3-ylamine
4-{1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl}-1,2,5-oxadiazole-3-ylamine
cid_1506381

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

A3602/0152609 [DBID]
MLS000043676 [DBID]
SMR000020688 [DBID]
ZINC01425915 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 585.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.8±32.9 °C
Index of Refraction: 1.710
Molar Refractivity: 88.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 508.63
ACD/KOC (pH 5.5): 3011.56
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 508.85
ACD/KOC (pH 7.4): 3012.84
Polar Surface Area: 92 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 226.0±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  10.31
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.470E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -11.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4927
   Biowin2 (Non-Linear Model)     :   0.2292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1959
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1141
 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):  2.59E-007 Pa (1.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.6 
       Octanol/air (Koa) model:  475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.7385 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3353
      Log Koc:  3.525 

 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 = 1.960 (BCF = 91.26)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.948E+010  hours   (1.228E+009 days)
    Half-Life from Model Lake : 3.216E+011  hours   (1.34E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.000188        2.11         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.753           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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