ChemSpider 2D Image | 4-Hydroxy-3,4,5,11-tetrahydro-1H-[1,4]oxazepino[4,3-a][3,1]benzimidazol-6-ium | C11H13N2O2

4-Hydroxy-3,4,5,11-tetrahydro-1H-[1,4]oxazepino[4,3-a][3,1]benzimidazol-6-ium

  • Molecular FormulaC11H13N2O2
  • Average mass205.233 Da
  • Monoisotopic mass205.097153 Da
  • ChemSpider ID3927288

  • Charge - Charge

More details:

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

1H-[1,4]Oxazepino[4,3-a][3,1]benzimidazol-6-ium, 3,4,5,11-tetrahydro-4-hydroxy- [ACD/Index Name]
4-Hydroxy-3,4,5,11-tetrahydro-1H-[1,4]oxazepino[4,3-a][3,1]benzimidazol-6-ium [ACD/IUPAC Name]
4-Hydroxy-3,4,5,11-tetrahydro-1H-[1,4]oxazepino[4,3-a][3,1]benzimidazol-6-ium [German] [ACD/IUPAC Name]
4-Hydroxy-3,4,5,11-tétrahydro-1H-[1,4]oxazépino[4,3-a][3,1]benzimidazol-6-ium [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 49 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  1.88e+004
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4276e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -10.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4617
   Biowin2 (Non-Linear Model)     :   0.0995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8991  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2962
   Biowin6 (MITI Non-Linear Model):   0.1451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1220
 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):  2.6E-005 Pa (1.95E-007 mm Hg)
  Log Koa (Koawin est  ): 10.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.00698 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7212 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.874E+008  hours   (1.614E+007 days)
    Half-Life from Model Lake : 4.226E+009  hours   (1.761E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000301        2.26         1000       
   Water     37.7            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr

Click to predict properties on the Chemicalize site


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