ChemSpider 2D Image | 2,5-Bis(2,4,6-trinitrophenyl)-1,3,4-oxadiazole | C14H4N8O13

2,5-Bis(2,4,6-trinitrophenyl)-1,3,4-oxadiazole

  • Molecular FormulaC14H4N8O13
  • Average mass492.227 Da
  • Monoisotopic mass491.989777 Da
  • ChemSpider ID10582181

More details:






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

1,3,4-Oxadiazole, 2,5-bis(2,4,6-trinitrophenyl)- [ACD/Index Name]
2,5-Bis(2,4,6-trinitrophenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2,5-Bis(2,4,6-trinitrophenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2,5-Bis(2,4,6-trinitrophényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2,5-Dipicryl-1,3,4-oxadiazole
22358-64-1 [RN]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 702.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 378.8±35.7 °C
Index of Refraction: 1.724
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 21
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.54
ACD/KOC (pH 5.5): 248.04
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.54
ACD/KOC (pH 7.4): 248.04
Polar Surface Area: 314 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 103.0±3.0 dyne/cm
Molar Volume: 260.3±3.0 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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-018  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  22.24
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.627E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -20.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3170
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0939  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4873  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.8449
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8300
 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):  2.69E-012 Pa (2.02E-014 mm Hg)
  Log Koa (Koawin est  ): 21.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+006 
       Octanol/air (Koa) model:  2.21E+009 
   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 =   4.0019 E-12 cm3/molecule-sec
      Half-Life =     2.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.073 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    :  1.192E+007
      Log Koc:  7.076 

 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 = 0.353 (BCF = 2.253)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.039E+019  hours   (8.497E+017 days)
    Half-Life from Model Lake : 2.225E+020  hours   (9.269E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       5.19e-008       64.2         1000       
   Water     40.5            4.32e+003    1000       
   Soil      59.4            8.64e+003    1000       
   Sediment  0.099           3.89e+004    0          
     Persistence Time: 1.93e+003 hr




                    

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