ChemSpider 2D Image | 6-{5-[(E)-(1H-Tetrazol-5-ylhydrazono)methyl]-2-furyl}-2-benzofuran-1(3H)-one | C14H10N6O3

6-{5-[(E)-(1H-Tetrazol-5-ylhydrazono)methyl]-2-furyl}-2-benzofuran-1(3H)-one

  • Molecular FormulaC14H10N6O3
  • Average mass310.268 Da
  • Monoisotopic mass310.081451 Da
  • ChemSpider ID5591605

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxaldehyde, 5-(1,3-dihydro-3-oxo-5-isobenzofuranyl)-, 2-[2-(1H-tetrazol-5-yl)hydrazone] [ACD/Index Name]
6-{5-[(E)-(1,2-Dihydro-5H-tetrazol-5-ylidenehydrazono)methyl]-2-furyl}-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
6-{5-[(E)-(1,2-Dihydro-5H-tetrazol-5-ylidenhydrazono)methyl]-2-furyl}-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
6-{5-[(E)-(1H-Tetrazol-5-ylhydrazono)methyl]-2-furyl}-2-benzofuran-1(3H)-one
6-{5-[(E)-(1H-Tétrazol-5-ylhydrazono)méthyl]-2-furyl}-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
6-(5-{(E)-[2-(1H-tetrazol-5-yl)hydrazinylidene]methyl}furan-2-yl)-2-benzofuran-1(3H)-one
6-{5-[(1H-Tetrazol-5-yl)-hydrazonomethyl]-furan-2-yl}-3H-isobenzofuran-1-one

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

Density: 1.7±0.1 g/cm3
Boiling Point: 645.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 344.1±34.3 °C
Index of Refraction: 1.812
Molar Refractivity: 78.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.46
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 75.7±7.0 dyne/cm
Molar Volume: 182.5±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-009 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):  1454
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.603E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -12.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7740
   Biowin2 (Non-Linear Model)     :   0.9360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1085
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5565
 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):  2.25E-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 11.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  0.215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.8703 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.484E+004
      Log Koc:  4.542 

 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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+011  hours   (5.091E+009 days)
    Half-Life from Model Lake : 1.333E+012  hours   (5.554E+010 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       9.66e-005       2.82         1000       
   Water     46.3            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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