ChemSpider 2D Image | 4-(1H-Benzimidazol-5-yloxy)aniline | C13H11N3O

4-(1H-Benzimidazol-5-yloxy)aniline

  • Molecular FormulaC13H11N3O
  • Average mass225.246 Da
  • Monoisotopic mass225.090210 Da
  • ChemSpider ID13358355

More details:






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

4-(1H-Benzimidazol-5-yloxy)anilin [German] [ACD/IUPAC Name]
4-(1H-Benzimidazol-5-yloxy)aniline [ACD/IUPAC Name]
4-(1H-Benzimidazol-5-yloxy)aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(1H-benzimidazol-6-yloxy)- [ACD/Index Name]
(4-(1H-imidazol-2-yl)phenyl)methanamine
[317830-22-1]
1-isoquinolylmethanamine hydrochloride;1-(Aminomethyl)isoquinoline
317830-22-1 [RN]
326409-72-7 [RN]
4-((1H-Benzo[d]imidazol-6-yl)oxy)aniline
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 525.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.8±24.6 °C
Index of Refraction: 1.734
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 4.42
ACD/KOC (pH 5.5): 78.27
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.62
ACD/KOC (pH 7.4): 187.90
Polar Surface Area: 64 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 168.0±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-009  (Modified Grain method)
    Subcooled liquid VP: 1.36E-007 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):  303.1
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  726.36 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 :   2.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.171E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -9.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5385
   Biowin2 (Non-Linear Model)     :   0.5378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1453
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0272
 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-005 Pa (1.36E-007 mm Hg)
  Log Koa (Koawin est  ): 12.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.857 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.4918 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  453.7
      Log Koc:  2.657 

 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 = 1.128 (BCF = 13.42)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.105E+008  hours   (1.294E+007 days)
    Half-Life from Model Lake : 3.387E+009  hours   (1.411E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.000228        1.29         1000       
   Water     17.5            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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