ChemSpider 2D Image | Dimethyl 2,2'-bis[1,2,4]triazolo[4,3-a:3',4'-c]quinoxaline-3,10-diyldiacetate | C16H14N6O4

Dimethyl 2,2'-bis[1,2,4]triazolo[4,3-a:3',4'-c]quinoxaline-3,10-diyldiacetate

  • Molecular FormulaC16H14N6O4
  • Average mass354.320 Da
  • Monoisotopic mass354.107666 Da
  • ChemSpider ID1222201

More details:

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

1,2,4-Triazolo[4,3-a][1,2,4]triazolo[3,4-c]quinoxaline-3,10-diacetic acid, dimethyl ester [ACD/Index Name]
2,2'-Bis[1,2,4]triazolo[4,3-a:3',4'-c]quinoxaline-3,10-diyldiacétate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2,2'-bis[1,2,4]triazolo[4,3-a:3',4'-c]quinoxaline-3,10-diyldiacetate [ACD/IUPAC Name]
Dimethyl-2,2'-bis[1,2,4]triazolo[4,3-a:3',4'-c]chinoxalin-3,10-diyldiacetat [German] [ACD/IUPAC Name]
672951-57-4 [RN]
methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexaazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-3-yl]acetate
methyl 2-[10-(2-methoxy-2-oxoethyl)di[1,2,4]triazolo[4,3-a:3,4-c]quinoxalin-3-yl]acetate
METHYL-2-[10-(2-METHOXY-2-OXOETHYL)DI[1,2,4]TRIAZOLO[4,3-A:3,4-C]QUINOXALIN-3-YL]ACETATE
MFCD02082523 [MDL number]

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

Bionet1_003652 [DBID]
ZINC01393891 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.747
    Molar Refractivity: 90.3±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.16
    ACD/KOC (pH 5.5): 142.35
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.16
    ACD/KOC (pH 7.4): 142.35
    Polar Surface Area: 113 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 66.5±7.0 dyne/cm
    Molar Volume: 222.3±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-010  (Modified Grain method)
    Subcooled liquid VP: 4.02E-008 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):  39.55
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  570.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.210E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -15.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3793
   Biowin2 (Non-Linear Model)     :   0.0535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7475  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2678
   Biowin6 (MITI Non-Linear Model):   0.0730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3953
 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):  5.36E-006 Pa (4.02E-008 mm Hg)
  Log Koa (Koawin est  ): 17.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.56 
       Octanol/air (Koa) model:  3.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9126 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5736
      Log Koc:  3.759 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.290E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.700  days   
  Kb Half-Life at pH 7:     187.005  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.255 (BCF = 1.797)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.29E+014  hours   (1.371E+013 days)
    Half-Life from Model Lake : 3.589E+015  hours   (1.495E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       7.86e-010       5.25         1000       
   Water     43.2            4.32e+003    1000       
   Soil      56.7            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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