ChemSpider 2D Image | 2,2'-Butane-1,4-diylbis(1,3,4-oxadiazole) | C8H10N4O2

2,2'-Butane-1,4-diylbis(1,3,4-oxadiazole)

  • Molecular FormulaC8H10N4O2
  • Average mass194.191 Da
  • Monoisotopic mass194.080383 Da
  • ChemSpider ID2659217

More details:






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

1,3,4-Oxadiazole, 2,2'-(1,4-butanediyl)bis- [ACD/Index Name]
2,2'-(1,4-Butandiyl)bis(1,3,4-oxadiazol) [German] [ACD/IUPAC Name]
2,2'-(1,4-Butanediyl)bis(1,3,4-oxadiazole) [ACD/IUPAC Name]
2,2'-(1,4-Butanediyl)bis(1,3,4-oxadiazole) [French] [ACD/IUPAC Name]
2,2'-Butane-1,4-diylbis(1,3,4-oxadiazole)
2-(4-(1,3,4-oxadiazol-2-yl)butyl)-1,3,4-oxadiazole
2-[4-(1,3,4-oxadiazol-2-yl)butyl]-1,3,4-oxadiazole

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

Density: 1.3±0.1 g/cm3
Boiling Point: 351.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 172.3±24.6 °C
Index of Refraction: 1.514
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.24
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.24
Polar Surface Area: 78 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 154.4±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000557 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):  5020
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30010 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.156E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -7.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7644
   Biowin2 (Non-Linear Model)     :   0.8030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1383
   Biowin6 (MITI Non-Linear Model):   0.0971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4536
 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):  0.0743 Pa (0.000557 mm Hg)
  Log Koa (Koawin est  ): 7.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04E-005 
       Octanol/air (Koa) model:  7.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00322 
       Octanol/air (Koa) model:  0.000602 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0025 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.7
      Log Koc:  2.389 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.574E+006  hours   (1.072E+005 days)
    Half-Life from Model Lake : 2.808E+007  hours   (1.17E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00442         10.3         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 972 hr




                    

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