ChemSpider 2D Image | 5-(4-Morpholinyl)-4,6-dinitro-1H-benzimidazole | C11H11N5O5

5-(4-Morpholinyl)-4,6-dinitro-1H-benzimidazole

  • Molecular FormulaC11H11N5O5
  • Average mass293.236 Da
  • Monoisotopic mass293.076019 Da
  • ChemSpider ID90683

More details:

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

1H-Benzimidazole, 5-(4-morpholinyl)-4,6-dinitro- [ACD/Index Name]
5-(4-Morpholinyl)-4,6-dinitro-1H-benzimidazol [German] [ACD/IUPAC Name]
5-(4-Morpholinyl)-4,6-dinitro-1H-benzimidazole [ACD/IUPAC Name]
5-(4-Morpholinyl)-4,6-dinitro-1H-benzimidazole [French] [ACD/IUPAC Name]
5-(morpholin-4-yl)-4,6-dinitro-1h-benzimidazole
1H-Benzimidazole, 4,6-dinitro-5-(4-morpholinyl)-
1H-BENZO[D]IMIDAZOLE,4,6-DINITRO-5-(4-MORPHOLINYL)-
4,6-Dinitro-5-(4-morpholinyl)-1H-benzimidazole
72766-31-5 [RN]
75472-88-7 [RN]

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

BRN 1167661 [DBID]
NSC291087 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 620.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.1±31.5 °C
Index of Refraction: 1.715
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.52
ACD/KOC (pH 5.5): 255.50
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 56.07
Polar Surface Area: 133 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 87.6±3.0 dyne/cm
Molar Volume: 182.1±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-011  (Modified Grain method)
    Subcooled liquid VP: 5.25E-009 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):  1493
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2900.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.562E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -9.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5548
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9485  (months      )
   Biowin4 (Primary Survey Model) :   2.9102  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5234
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5951
 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):  7E-007 Pa (5.25E-009 mm Hg)
  Log Koa (Koawin est  ): 10.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29 
       Octanol/air (Koa) model:  0.0075 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1816 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.2
      Log Koc:  2.249 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.739E+008  hours   (1.141E+007 days)
    Half-Life from Model Lake : 2.988E+009  hours   (1.245E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00967         3.24         1000       
   Water     46.7            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement