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Search term: MCLMDSQSSOOSRY-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Ethyl 3-bromo-9H-imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate | C15H12BrN5O2

Ethyl 3-bromo-9H-imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate

  • Molecular FormulaC15H12BrN5O2
  • Average mass374.192 Da
  • Monoisotopic mass373.017426 Da
  • ChemSpider ID9849906

More details:

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

3-Bromo-9H-imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazépine-10-carboxylate d'éthyle [French] [ACD/IUPAC Name]
9H-Imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylic acid, 3-bromo-, ethyl ester [ACD/Index Name]
Ethyl 3-bromo-9H-imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate [ACD/IUPAC Name]
Ethyl-3-brom-9H-imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazepin-10-carboxylat [German] [ACD/IUPAC Name]
882517-43-3 [RN]
ethyl 15-bromo-2,4,8,9,11-pentaazatetracyclo[11.4.0.02,?.0?,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate
ethyl 15-bromo-2,4,8,9,11-pentaazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate

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

Density: 1.8±0.1 g/cm3
Boiling Point: 618.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.7±34.3 °C
Index of Refraction: 1.775
Molar Refractivity: 88.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.78
ACD/KOC (pH 5.5): 486.00
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.79
ACD/KOC (pH 7.4): 486.11
Polar Surface Area: 75 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 66.3±7.0 dyne/cm
Molar Volume: 211.2±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-011  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  2.324
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  302.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -12.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6332
   Biowin2 (Non-Linear Model)     :   0.5242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3765  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1446
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4699
 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):  1.08E-006 Pa (8.12E-009 mm Hg)
  Log Koa (Koawin est  ): 15.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77 
       Octanol/air (Koa) model:  263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4253 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.966 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    :  1.983E+004
      Log Koc:  4.297 

 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 = 1.255 (BCF = 18)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+011  hours   (5.958E+009 days)
    Half-Life from Model Lake :  1.56E+012  hours   (6.5E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.05e-005       13.9         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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