ChemSpider 2D Image | 1H-Benzimidazol-1-yl(4-methoxyphenyl)methanone | C15H12N2O2


  • Molecular FormulaC15H12N2O2
  • Average mass252.268 Da
  • Monoisotopic mass252.089874 Da
  • ChemSpider ID619718

More details:

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

1H-Benzimidazol-1-yl(4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
1H-Benzimidazol-1-yl(4-methoxyphenyl)methanone [ACD/IUPAC Name]
1H-Benzimidazol-1-yl(4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, 1H-benzimidazol-1-yl(4-methoxyphenyl)- [ACD/Index Name]
13361-55-2 [RN]
1H-benzimidazole, 1-(4-methoxybenzoyl)-
4-(1H-benzimidazol-1-ylcarbonyl)phenyl methyl ether

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

A2192/0092213 [DBID]
AG-690/03002008 [DBID]
BAS 00626548 [DBID]
ZINC00101604 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.5±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.5±29.3 °C
Index of Refraction: 1.624
Molar Refractivity: 73.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.94
ACD/KOC (pH 5.5): 612.26
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.99
ACD/KOC (pH 7.4): 612.79
Polar Surface Area: 44 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 207.0±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-006 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):  97.19
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.161E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -7.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7594
   Biowin2 (Non-Linear Model)     :   0.8422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2312
   Biowin6 (MITI Non-Linear Model):   0.0884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0757
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 9.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.00187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.13 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4325 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  570.3
      Log Koc:  2.756 

 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 = 1.440 (BCF = 27.56)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.818E+005  hours   (2.008E+004 days)
    Half-Life from Model Lake : 5.256E+006  hours   (2.19E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.0256          4.55         1000       
   Water     14.7            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.209           8.1e+003     0          
     Persistence Time: 1.59e+003 hr


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