ChemSpider 2D Image | 4-(1H-Benzimidazol-2-yl)phenol | C13H10N2O

4-(1H-Benzimidazol-2-yl)phenol

  • Molecular FormulaC13H10N2O
  • Average mass210.231 Da
  • Monoisotopic mass210.079315 Da
  • ChemSpider ID11326757

More details:

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

4-(1h-1,3-benzodiazol-2-yl)phenol
4-(1H-Benzimidazol-2-yl)phenol [ACD/IUPAC Name]
4-(1H-Benzimidazol-2-yl)phenol [German] [ACD/IUPAC Name]
4-(1H-Benzimidazol-2-yl)phénol [French] [ACD/IUPAC Name]
4-(1H-benzo[d]imidazol-2-yl)phenol
6504-13-8 [RN]
Phenol, 4-(1H-benzimidazol-2-yl)- [ACD/Index Name]
2-(4-hydroxyphenyl)benzimidazole
4-(1H-Benzimidazol-2-yl)phenol x0.2h2o
4-(1H-Benzoimidazol-2-yl)-phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00038453 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 462.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 233.7±29.3 °C
Index of Refraction: 1.726
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 36.01
ACD/KOC (pH 5.5): 382.48
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.85
ACD/KOC (pH 7.4): 667.48
Polar Surface Area: 49 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 158.8±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-010  (Modified Grain method)
    Subcooled liquid VP: 2.88E-008 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):  1041
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  787.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-012  atm-m3/mole
   Group Method:   8.10E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -9.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7633
   Biowin2 (Non-Linear Model)     :   0.7175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7910  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2167
   Biowin6 (MITI Non-Linear Model):   0.1097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1534
 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):  3.84E-006 Pa (2.88E-008 mm Hg)
  Log Koa (Koawin est  ): 12.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  0.679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4896 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6606
      Log Koc:  3.820 

 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 = 1.239 (BCF = 17.34)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.897E+008  hours   (1.207E+007 days)
    Half-Life from Model Lake : 3.161E+009  hours   (1.317E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.00211         2.97         1000       
   Water     18.6            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 751 hr

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