ChemSpider 2D Image | 2-[5-Amino-2-(4-aminophenyl)-1H-benzimidazol-1-yl]ethanol | C15H16N4O

2-[5-Amino-2-(4-aminophenyl)-1H-benzimidazol-1-yl]ethanol

  • Molecular FormulaC15H16N4O
  • Average mass268.314 Da
  • Monoisotopic mass268.132416 Da
  • ChemSpider ID982617

More details:

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

1H-Benzimidazole-1-ethanol, 5-amino-2-(4-aminophenyl)- [ACD/Index Name]
2-[5-Amino-2-(4-aminophenyl)-1H-benzimidazol-1-yl]ethanol [ACD/IUPAC Name]
2-[5-Amino-2-(4-aminophenyl)-1H-benzimidazol-1-yl]ethanol [German] [ACD/IUPAC Name]
2-[5-Amino-2-(4-aminophényl)-1H-benzimidazol-1-yl]éthanol [French] [ACD/IUPAC Name]
2-[5-Amino-2-(4-amino-phenyl)-benzoimidazol-1-yl]-ethanol
2-[5-AMINO-2-(4-AMINOPHENYL)BENZIMIDAZOL-1-YL]ETHANOL
2-[5-amino-2-(4-aminophenyl)benzimidazolyl]ethan-1-ol

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

BAS 03422315 [DBID]
EU-0075037 [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: 586.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 308.3±32.9 °C
Index of Refraction: 1.705
Molar Refractivity: 75.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.56
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.69
ACD/KOC (pH 7.4): 69.93
Polar Surface Area: 90 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 60.2±7.0 dyne/cm
Molar Volume: 194.9±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-014  (Modified Grain method)
    Subcooled liquid VP: 8.1E-012 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):  4374
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6346.7 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 :   3.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.737E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -15.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3110
   Biowin2 (Non-Linear Model)     :   0.0294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0840
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2028
 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):  1.08E-009 Pa (8.1E-012 mm Hg)
  Log Koa (Koawin est  ): 16.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+003 
       Octanol/air (Koa) model:  9.06E+003 
   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 = 282.2121 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.288 Min
   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    :  325.3
      Log Koc:  2.512 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.635E+014  hours   (1.098E+013 days)
    Half-Life from Model Lake : 2.874E+015  hours   (1.198E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.24e-006       0.91         1000       
   Water     43              900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement