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ChemSpider 2D Image | 1-[(2-Phenyl-1H-benzimidazol-1-yl)methyl]-1H-benzotriazole | C20H15N5

1-[(2-Phenyl-1H-benzimidazol-1-yl)methyl]-1H-benzotriazole

  • Molecular FormulaC20H15N5
  • Average mass325.367 Da
  • Monoisotopic mass325.132751 Da
  • ChemSpider ID2981866

More details:

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

1-[(2-Phenyl-1H-benzimidazol-1-yl)methyl]-1H-benzotriazol [German] [ACD/IUPAC Name]
1-[(2-Phenyl-1H-benzimidazol-1-yl)methyl]-1H-benzotriazole [ACD/IUPAC Name]
1-[(2-Phényl-1H-benzimidazol-1-yl)méthyl]-1H-benzotriazole [French] [ACD/IUPAC Name]
1H-1,2,3-Benzotriazole, 1-[(2-phenyl-1H-benzimidazol-1-yl)methyl]- [ACD/Index Name]
1-[(2-Phenyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,2,3-benzotriazole
124337-38-8 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 583.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 306.9±30.7 °C
Index of Refraction: 1.732
Molar Refractivity: 99.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 384.84
ACD/KOC (pH 5.5): 2283.52
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 503.05
ACD/KOC (pH 7.4): 2984.89
Polar Surface Area: 49 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 247.6±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-012  (Modified Grain method)
    Subcooled liquid VP: 7.71E-010 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):  0.3479
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7829 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.381E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -8.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7207
   Biowin2 (Non-Linear Model)     :   0.5467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0996
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1603
 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):  1.03E-007 Pa (7.71E-010 mm Hg)
  Log Koa (Koawin est  ): 12.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.2 
       Octanol/air (Koa) model:  1.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8620 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.783E+006
      Log Koc:  6.251 

 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 = 2.265 (BCF = 184)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.142E+007  hours   (1.726E+006 days)
    Half-Life from Model Lake : 4.518E+008  hours   (1.883E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.0922          3.78         1000       
   Water     14.8            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  2.45            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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