ChemSpider 2D Image | 2-(4-Morpholinylmethyl)-6-nitro-1H-benzimidazole | C12H14N4O3

2-(4-Morpholinylmethyl)-6-nitro-1H-benzimidazole

  • Molecular FormulaC12H14N4O3
  • Average mass262.265 Da
  • Monoisotopic mass262.106598 Da
  • ChemSpider ID724737

More details:

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

1H-Benzimidazole, 2-(4-morpholinylmethyl)-6-nitro- [ACD/Index Name]
2-(4-Morpholinylmethyl)-6-nitro-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(4-Morpholinylmethyl)-6-nitro-1H-benzimidazole [ACD/IUPAC Name]
2-(4-Morpholinylméthyl)-6-nitro-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(Morpholin-4-ylmethyl)-5-nitro-1H-benzimidazole
2-[(morpholin-4-yl)methyl]-5-nitro-1H-1,3-benzodiazole
94720-52-2 [RN]
2-Morpholin-4-ylmethyl-5-nitro-1H-benzoimidazole
4-((5-Nitro-1H-benzo[d]imidazol-2-yl)methyl)morpholine
4-[(5-nitrobenzimidazol-2-yl)methyl]morpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/34345061 [DBID]
BAS 03421264 [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: 516.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 266.1±27.3 °C
    Index of Refraction: 1.680
    Molar Refractivity: 69.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 2.65
    ACD/KOC (pH 5.5): 57.42
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 5.16
    ACD/KOC (pH 7.4): 111.80
    Polar Surface Area: 87 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 73.6±3.0 dyne/cm
    Molar Volume: 184.4±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-010  (Modified Grain method)
    Subcooled liquid VP: 6.88E-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):  7.41e+004
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55030 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.963E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -12.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2350
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1865  (months      )
   Biowin4 (Primary Survey Model) :   3.0632  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2912
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4838
 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):  9.17E-006 Pa (6.88E-008 mm Hg)
  Log Koa (Koawin est  ): 12.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.327 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.0509 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.1
      Log Koc:  2.292 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.749E+011  hours   (7.289E+009 days)
    Half-Life from Model Lake : 1.908E+012  hours   (7.952E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.15e-006       1.64         1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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