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Search term: UNFHWJCRWRZFMT-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (1-Methyl-1H-benzimidazol-2-yl)(2-nitrophenyl)methanone | C15H11N3O3

(1-Methyl-1H-benzimidazol-2-yl)(2-nitrophenyl)methanone

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID621784

More details:

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

(1-Methyl-1H-benzimidazol-2-yl)(2-nitrophenyl)methanon [German] [ACD/IUPAC Name]
(1-Methyl-1H-benzimidazol-2-yl)(2-nitrophenyl)methanone [ACD/IUPAC Name]
(1-Méthyl-1H-benzimidazol-2-yl)(2-nitrophényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (1-methyl-1H-benzimidazol-2-yl)(2-nitrophenyl)- [ACD/Index Name]
(1-methyl-1H-benzo[d]imidazol-2-yl)(2-nitrophenyl)methanone

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

ZINC00106125 [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: 511.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.2±30.7 °C
Index of Refraction: 1.675
Molar Refractivity: 77.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.27
ACD/KOC (pH 5.5): 489.99
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.36
ACD/KOC (pH 7.4): 491.06
Polar Surface Area: 81 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 205.8±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.78E-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):  28.56
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3154
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3855  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1283
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6129
 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):  1.17E-005 Pa (8.78E-008 mm Hg)
  Log Koa (Koawin est  ): 12.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1086 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1397
      Log Koc:  3.145 

 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 = 0.580 (BCF = 3.805)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.846E+007  hours   (3.686E+006 days)
    Half-Life from Model Lake :  9.65E+008  hours   (4.021E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.00127         7.75         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.188           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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