ChemSpider 2D Image | 2-(1,4-Diazepan-1-yl)-1H-benzimidazole | C12H16N4

2-(1,4-Diazepan-1-yl)-1H-benzimidazole

  • Molecular FormulaC12H16N4
  • Average mass216.282 Da
  • Monoisotopic mass216.137497 Da
  • ChemSpider ID13434608

More details:

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

1H-Benzimidazole, 2-(hexahydro-1H-1,4-diazepin-1-yl)- [ACD/Index Name]
2-(1,4-Diazepan-1-yl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(1,4-Diazepan-1-yl)-1H-benzimidazole [ACD/IUPAC Name]
2-(1,4-Diazépan-1-yl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(1,4-Diazepan-1-yl)-1H-benzo[d]imidazole
692724-14-4 [RN]
2-(1,4-diazepan-1-yl)-1H-1,3-benzimidazole
2-(1,4-diazepan-1-yl)-1H-1,3-benzodiazole
2-[1,4]Diazepan-1-yl-1H-benzoimidazole
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4527017/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 419.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.5±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 64.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): -2.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 181.1±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-008  (Modified Grain method)
    Subcooled liquid VP: 6.49E-007 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):  9910
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6937e+005 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 :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.762E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5931
   Biowin2 (Non-Linear Model)     :   0.2358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1486
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0433
 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):  8.65E-005 Pa (6.49E-007 mm Hg)
  Log Koa (Koawin est  ): 12.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  0.407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.556 
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.1492 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.073 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2397
      Log Koc:  3.380 

 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 = 0.714 (BCF = 5.177)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.442E+008  hours   (3.517E+007 days)
    Half-Life from Model Lake : 9.209E+009  hours   (3.837E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       2.82e-005       0.836        1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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