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ChemSpider 2D Image | Ethyl 8-iodo-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate | C20H16IN3O2

Ethyl 8-iodo-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

  • Molecular FormulaC20H16IN3O2
  • Average mass457.264 Da
  • Monoisotopic mass457.028717 Da
  • ChemSpider ID10684790

More details:






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

Density: 1.6±0.0 g/cm3
Boiling Point: 575.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 86.2±0.0 kJ/mol
Flash Point: 301.8±0.0 °C
Index of Refraction: 1.705
Molar Refractivity: 109.3±0.0 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2054.06
ACD/KOC (pH 5.5): 8178.92
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2055.18
ACD/KOC (pH 7.4): 8183.40
Polar Surface Area: 56 Å2
Polarizability: 43.3±0.0 10-24cm3
Surface Tension: 53.7±0.0 dyne/cm
Molar Volume: 281.1±0.0 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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-012  (Modified Grain method)
    Subcooled liquid VP: 9.77E-010 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):  0.005677
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.034E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -11.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0735
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6204
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3063
 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):  1.3E-007 Pa (9.77E-010 mm Hg)
  Log Koa (Koawin est  ): 16.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23 
       Octanol/air (Koa) model:  1.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0931 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.244E+005
      Log Koc:  5.095 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.144 (BCF = 1392)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.151E+010  hours   (8.963E+008 days)
    Half-Life from Model Lake : 2.347E+011  hours   (9.778E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.000512        11.1         1000       
   Water     8.19            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  18.3            8.1e+003     0          
     Persistence Time: 2.23e+003 hr




                    

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