Found 107 results

Search term: DATA_SOURCE in ('Chemical Biology Department, Max Planck Institute of Molecular Physiology')
ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yl)-9-butyl-9H-imidazo[1,2-a]benzimidazole | C20H19N3O2

2-(1,3-Benzodioxol-5-yl)-9-butyl-9H-imidazo[1,2-a]benzimidazole

  • Molecular FormulaC20H19N3O2
  • Average mass333.384 Da
  • Monoisotopic mass333.147736 Da
  • ChemSpider ID3211501

More details:

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

2-(1,3-Benzodioxol-5-yl)-9-butyl-9H-imidazo[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-9-butyl-9H-imidazo[1,2-a]benzimidazole [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-9-butyl-9H-imidazo[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
9H-Imidazo[1,2-a]benzimidazole, 2-(1,3-benzodioxol-5-yl)-9-butyl- [ACD/Index Name]

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

ChemDiv3_015840 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 490.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.2±28.7 °C
Index of Refraction: 1.689
Molar Refractivity: 95.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 3.15
ACD/KOC (pH 5.5): 15.43
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 4.64
ACD/KOC (pH 7.4): 22.74
Polar Surface Area: 41 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 250.3±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-011  (Modified Grain method)
    Subcooled liquid VP: 7.42E-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):  0.007249
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.407E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -11.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7558
   Biowin2 (Non-Linear Model)     :   0.9162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2601
   Biowin6 (MITI Non-Linear Model):   0.0580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0855
 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):  9.89E-007 Pa (7.42E-009 mm Hg)
  Log Koa (Koawin est  ): 17.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03 
       Octanol/air (Koa) model:  6.68E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.6010 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.088E+004
      Log Koc:  4.036 

 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 = 3.738 (BCF = 5464)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+010  hours   (8.616E+008 days)
    Half-Life from Model Lake : 2.256E+011  hours   (9.399E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       4.03e-005       1.19         1000       
   Water     4.18            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  42.6            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement