ChemSpider 2D Image | 5H-[1,3]Dioxolo[4,5-f]indol-2-one | C9H5NO3

5H-[1,3]Dioxolo[4,5-f]indol-2-one

  • Molecular FormulaC9H5NO3
  • Average mass175.141 Da
  • Monoisotopic mass175.026947 Da
  • ChemSpider ID10529392

More details:

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

5H-[1,3]Dioxolo[4,5-f]indol-2-on [German] [ACD/IUPAC Name]
5H-[1,3]Dioxolo[4,5-f]indol-2-one [ACD/IUPAC Name]
5H-[1,3]Dioxolo[4,5-f]indol-2-one [French] [ACD/IUPAC Name]
5H-1,3-Dioxolo[4,5-f]indol-2-one [ACD/Index Name]
2H,5H-[1,3]Dioxolo[4,5-f]indol-2-one
93578-30-4 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 342.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 161.0±19.3 °C
Index of Refraction: 1.754
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.80
ACD/KOC (pH 5.5): 191.07
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.80
ACD/KOC (pH 7.4): 191.07
Polar Surface Area: 51 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 77.0±3.0 dyne/cm
Molar Volume: 109.5±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  3015
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  327.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.080E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -5.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6642
   Biowin2 (Non-Linear Model)     :   0.6275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8121  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2240
   Biowin6 (MITI Non-Linear Model):   0.1141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 7.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.00024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.6597 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  612.9
      Log Koc:  2.787 

 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 = 0.459 (BCF = 2.875)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+004  hours   (510.1 days)
    Half-Life from Model Lake : 1.337E+005  hours   (5569 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.234           2.2          1000       
   Water     36.9            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0877          3.24e+003    0          
     Persistence Time: 409 hr

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