ChemSpider 2D Image | 2-(2-Furoyl)dibenzo[cd,g]indazol-6(2H)-one | C19H10N2O3

2-(2-Furoyl)dibenzo[cd,g]indazol-6(2H)-one

  • Molecular FormulaC19H10N2O3
  • Average mass314.294 Da
  • Monoisotopic mass314.069153 Da
  • ChemSpider ID3322530

More details:

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

2-(2-Furoyl)dibenzo[cd,g]indazol-6(2H)-on [German] [ACD/IUPAC Name]
2-(2-Furoyl)dibenzo[cd,g]indazol-6(2H)-one [ACD/IUPAC Name]
2-(2-Furoyl)dibenzo[cd,g]indazol-6(2H)-one [French] [ACD/IUPAC Name]
Dibenz[cd,g]indazol-6(2H)-one, 2-(2-furanylcarbonyl)- [ACD/Index Name]
2-(furan-2-carbonyl)dibenzo[cd,g]indazol-6(2H)-one
827332-45-6 [RN]
AC1N393Q
AGN-PC-0L5HEW
AKOS001266552
HMS1491E22
More...

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

AQ-390/43238190 [DBID]
ChemDiv3_006446 [DBID]
ZINC03646892 [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: 571.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.2±27.9 °C
    Index of Refraction: 1.761
    Molar Refractivity: 87.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 188.24
    ACD/KOC (pH 5.5): 1478.61
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 188.24
    ACD/KOC (pH 7.4): 1478.61
    Polar Surface Area: 65 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 63.0±7.0 dyne/cm
    Molar Volume: 212.4±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-010  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  0.2851
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.787E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -9.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6047
   Biowin2 (Non-Linear Model)     :   0.1293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0230
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5101
 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):  4.21E-006 Pa (3.16E-008 mm Hg)
  Log Koa (Koawin est  ): 13.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8674 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2887
      Log Koc:  3.461 

 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 = 1.562 (BCF = 36.46)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.576E+008  hours   (1.073E+007 days)
    Half-Life from Model Lake :  2.81E+009  hours   (1.171E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.00115         3.96         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.77            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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