ChemSpider 2D Image | 2-(2,3-Dihydronaphtho[2,3-b][1,4]dioxin-2-yl)-4,5-dihydro-1H-imidazole | C15H14N2O2

2-(2,3-Dihydronaphtho[2,3-b][1,4]dioxin-2-yl)-4,5-dihydro-1H-imidazole

  • Molecular FormulaC15H14N2O2
  • Average mass254.284 Da
  • Monoisotopic mass254.105530 Da
  • ChemSpider ID112329

More details:

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

1H-Imidazole, 2-(2,3-dihydronaphtho[2,3-b]-1,4-dioxin-2-yl)-4,5-dihydro- [ACD/Index Name]
2-(2,3-Dihydronaphtho[2,3-b][1,4]dioxin-2-yl)-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-(2,3-Dihydronaphtho[2,3-b][1,4]dioxin-2-yl)-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-(2,3-Dihydronaphto[2,3-b][1,4]dioxin-2-yl)-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
138705-61-0 [RN]
1H-Imidazol, 2-(2,3-dihydronaphtho(2,3-b)-1,4-dioxin-2-yl)-4,5-dihydro-
2-(2,3-Dihydro-naphtho[2,3-b][1,4]dioxin-2-yl)-4,5-dihydro-1H-imidazole
2-{2H,3H-NAPHTHO[2,3-B][1,4]DIOXIN-2-YL}-4,5-DIHYDRO-1H-IMIDAZOLE
6,7-Benzoidazoxan

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

Density: 1.4±0.1 g/cm3
Boiling Point: 491.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 251.2±28.4 °C
Index of Refraction: 1.698
Molar Refractivity: 70.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.07
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 11.63
Polar Surface Area: 43 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 182.4±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  68.27
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.361E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -9.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8903
   Biowin2 (Non-Linear Model)     :   0.9800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4670
   Biowin6 (MITI Non-Linear Model):   0.2954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2989
 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):  1.72E-005 Pa (1.29E-007 mm Hg)
  Log Koa (Koawin est  ): 12.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.863 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.4845 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.063 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.22E+004
      Log Koc:  4.086 

 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 = 1.568 (BCF = 37.02)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+008  hours   (5.502E+006 days)
    Half-Life from Model Lake : 1.441E+009  hours   (6.003E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.000539        0.869        1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.268           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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