ChemSpider 2D Image | 2-Methyl-5-(4-methyl-1-piperazinyl)-11H-[1,2,4]triazolo[1,5-c][1,3]benzodiazepine 6-oxide | C16H20N6O

2-Methyl-5-(4-methyl-1-piperazinyl)-11H-[1,2,4]triazolo[1,5-c][1,3]benzodiazepine 6-oxide

  • Molecular FormulaC16H20N6O
  • Average mass312.370 Da
  • Monoisotopic mass312.169861 Da
  • ChemSpider ID115132

More details:

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

11H-[1,2,4]Triazolo[1,5-c][1,3]benzodiazepine, 2-methyl-5-(4-methyl-1-piperazinyl)-, 6-oxide [ACD/Index Name]
2-Methyl-5-(4-methyl-1-piperazinyl)-11H-[1,2,4]triazolo[1,5-c][1,3]benzodiazepin-6-oxid [German] [ACD/IUPAC Name]
2-Methyl-5-(4-methyl-1-piperazinyl)-11H-[1,2,4]triazolo[1,5-c][1,3]benzodiazepine 6-oxide [ACD/IUPAC Name]
6-Oxyde de 2-méthyl-5-(4-méthyl-1-pipérazinyl)-11H-[1,2,4]triazolo[1,5-c][1,3]benzodiazépine [French] [ACD/IUPAC Name]
124027-46-9 [RN]
2-Methyl-5-(4-methyl-4-N-oxide-1-piperazinyl)-11H-(1,2,4)triazolo(1,5-C)(1,3)benzodiazepine

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

Cgs 22996 [DBID]
Cgs-22996 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 544.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.2±32.9 °C
Index of Refraction: 1.719
Molar Refractivity: 88.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 33.07
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.63
ACD/KOC (pH 7.4): 118.69
Polar Surface Area: 66 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 224.3±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) =  -3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-017  (Modified Grain method)
    Subcooled liquid VP: 3.81E-014 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):  1e+006
       log Kow used: -3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.373E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.13  (KowWin est)
  Log Kaw used:  -21.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5024
   Biowin2 (Non-Linear Model)     :   0.0752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1021  (months      )
   Biowin4 (Primary Survey Model) :   2.9705  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2163
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1114
 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):  5.08E-012 Pa (3.81E-014 mm Hg)
  Log Koa (Koawin est  ): 18.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E+005 
       Octanol/air (Koa) model:  1.23E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.2068 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.263E+005
      Log Koc:  5.797 

 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: -3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.863E+020  hours   (1.193E+019 days)
    Half-Life from Model Lake : 3.123E+021  hours   (1.301E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.84e-009       1.44         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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