ChemSpider 2D Image | 1,4-Bis(1H-benzotriazol-1-yl)-1,4-butanedione | C16H12N6O2

1,4-Bis(1H-benzotriazol-1-yl)-1,4-butanedione

  • Molecular FormulaC16H12N6O2
  • Average mass320.306 Da
  • Monoisotopic mass320.102173 Da
  • ChemSpider ID2207140

More details:

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

1,4-Bis(1H-benzotriazol-1-yl)-1,4-butandion [German] [ACD/IUPAC Name]
1,4-Bis(1H-benzotriazol-1-yl)-1,4-butanedione [ACD/IUPAC Name]
1,4-Bis(1H-benzotriazol-1-yl)-1,4-butanedione [French] [ACD/IUPAC Name]
1,4-Butanedione, 1,4-di-1H-1,2,3-benzotriazol-1-yl- [ACD/Index Name]
1,1'-(1,4-dioxo-1,4-butanediyl)bis-1H-1,2,3-benzotriazole
1,4-bis(1H-benzotriazol-1-yl)butane-1,4-dione
1,4-Bis-benzotriazol-1-yl-butane-1,4-dione
1,4-dibenzotriazolylbutane-1,4-dione
MFCD03401048

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

ZINC04904885 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 566.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.2±32.9 °C
Index of Refraction: 1.772
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.98
ACD/KOC (pH 5.5): 153.97
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.98
ACD/KOC (pH 7.4): 153.97
Polar Surface Area: 96 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 70.4±7.0 dyne/cm
Molar Volume: 211.1±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  37.96
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.832E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -11.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5951
   Biowin2 (Non-Linear Model)     :   0.1766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0762
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1246
 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):  2.39E-006 Pa (1.79E-008 mm Hg)
  Log Koa (Koawin est  ): 12.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  2.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4639 E-12 cm3/molecule-sec
      Half-Life =     1.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.912E+004
      Log Koc:  4.464 

 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 = 0.454 (BCF = 2.847)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+010  hours   (5.555E+008 days)
    Half-Life from Model Lake : 1.454E+011  hours   (6.06E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       6.43e-005       34.4         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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