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ChemSpider 2D Image | MFCD09997949 | C10H6N2O2

MFCD09997949

  • Molecular FormulaC10H6N2O2
  • Average mass186.167 Da
  • Monoisotopic mass186.042923 Da
  • ChemSpider ID10581279

More details:

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

[1]Benzofuro[2,3-d]pyridazin-4(3H)-on [German] [ACD/IUPAC Name]
[1]Benzofuro[2,3-d]pyridazin-4(3H)-one [ACD/IUPAC Name]
[1]Benzofuro[2,3-d]pyridazin-4(3H)-one [French] [ACD/IUPAC Name]
benzofuro[2,3-d]pyridazin-4(3H)-one [ACD/Index Name]
MFCD09997949
39786-86-2 [RN]
50266-85-8 [RN]
8-oxa-4,5-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
BENZOFURO(2,3-D)PYRIDAZIN-4(3H)-ONE

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.749
Molar Refractivity: 49.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.30
ACD/KOC (pH 5.5): 144.34
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.29
ACD/KOC (pH 7.4): 144.32
Polar Surface Area: 55 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 62.2±7.0 dyne/cm
Molar Volume: 121.2±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-008  (Modified Grain method)
    Subcooled liquid VP: 2.08E-006 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):  3868
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1567.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.439E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -8.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.5903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1814
   Biowin6 (MITI Non-Linear Model):   0.1085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4875
 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):  0.000277 Pa (2.08E-006 mm Hg)
  Log Koa (Koawin est  ): 9.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.000594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.281 
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  0.0454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5069 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1178
      Log Koc:  3.071 

 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 = 0.313 (BCF = 2.054)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.786E+006  hours   (1.578E+005 days)
    Half-Life from Model Lake :  4.13E+007  hours   (1.721E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0068          5.52         1000       
   Water     31.5            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 630 hr

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