ChemSpider 2D Image | 7-Ethyl-1H-furo[2,3-g]indazole | C11H10N2O

7-Ethyl-1H-furo[2,3-g]indazole

  • Molecular FormulaC11H10N2O
  • Average mass186.210 Da
  • Monoisotopic mass186.079315 Da
  • ChemSpider ID9519374

More details:

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

1H-Furo[2,3-g]indazole, 7-ethyl- [ACD/Index Name]
372163-83-2 [RN]
7-Ethyl-1H-furo[2,3-g]indazol [German] [ACD/IUPAC Name]
7-Ethyl-1H-furo[2,3-g]indazole [ACD/IUPAC Name]
7-Éthyl-1H-furo[2,3-g]indazole [French] [ACD/IUPAC Name]
7-ethyl-1h-furo[2,3-g]indazole(wxc05938)
7-ethyl-2H-furo[2,3-g]indazole
MFCD11878116

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 361.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 179.1±16.3 °C
    Index of Refraction: 1.705
    Molar Refractivity: 56.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.53
    ACD/KOC (pH 5.5): 963.83
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.54
    ACD/KOC (pH 7.4): 963.87
    Polar Surface Area: 42 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 144.8±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-006  (Modified Grain method)
    Subcooled liquid VP: 4.58E-005 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):  15.6
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.686E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -5.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7136
   Biowin2 (Non-Linear Model)     :   0.7194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1357
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2530
 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):  0.00611 Pa (4.58E-005 mm Hg)
  Log Koa (Koawin est  ): 8.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000491 
       Octanol/air (Koa) model:  7.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0174 
       Mackay model           :  0.0378 
       Octanol/air (Koa) model:  0.00613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0710 E-12 cm3/molecule-sec
      Half-Life =     1.762 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2077
      Log Koc:  3.317 

 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 = 1.470 (BCF = 29.54)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.555E+004  hours   (647.7 days)
    Half-Life from Model Lake : 1.697E+005  hours   (7071 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.299           42.3         1000       
   Water     15.3            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.236           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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