1H-Indole-4,7-dione C8H5NO2 structure

Flashcard maker : Lily Taylor

C8H5NO2 structure
Molecular Formula C8H5NO2
Average mass 147.131 Da
Density 1.5±0.1 g/cm3
Boiling Point 369.3±42.0 °C at 760 mmHg
Flash Point 180.7±34.3 °C
Molar Refractivity 37.3±0.3 cm3
Polarizability 14.8±0.5 10-24cm3
Surface Tension 70.1±3.0 dyne/cm
Molar Volume 100.9±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 369.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 180.7±34.3 °C
Index of Refraction: 1.662
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.92
ACD/KOC (pH 5.5): 75.01
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.92
ACD/KOC (pH 7.4): 75.01
Polar Surface Area: 50 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 100.9±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) = 0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 315.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): 97.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000168 (Modified Grain method)
 Subcooled liquid VP: 0.000843 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): 2.666e+004
 log Kow used: 0.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4521.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.32E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.220E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.55 (KowWin est)
 Log Kaw used: -9.867 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.417
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6912
 Biowin2 (Non-Linear Model) : 0.5033
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8291 (weeks )
 Biowin4 (Primary Survey Model) : 3.5910 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5387
 Biowin6 (MITI Non-Linear Model): 0.5603
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2856
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.112 Pa (0.000843 mm Hg)
 Log Koa (Koawin est ): 10.417
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.67E-005 
 Octanol/air (Koa) model: 0.00641 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000963 
 Mackay model : 0.00213 
 Octanol/air (Koa) model: 0.339 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 93.6658 E-12 cm3/molecule-sec
 Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.370 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00155 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: 0.55 (estimated)

 Volatilization from Water:
 Henry LC: 3.32E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.139E+008 hours (8.913E+006 days)
 Half-Life from Model Lake : 2.334E+009 hours (9.723E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 7.67e-005 2.69 1000 
 Water 37.2 360 1000 
 Soil 62.7 720 1000 
 Sediment 0.0704 3.24e+003 0 
 Persistence Time: 591 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 315.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): 97.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000168 (Modified Grain method)
 Subcooled liquid VP: 0.000843 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): 2.666e+004
 log Kow used: 0.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4521.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.32E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.220E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.55 (KowWin est)
 Log Kaw used: -9.867 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.417
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6912
 Biowin2 (Non-Linear Model) : 0.5033
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8291 (weeks )
 Biowin4 (Primary Survey Model) : 3.5910 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5387
 Biowin6 (MITI Non-Linear Model): 0.5603
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2856
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.112 Pa (0.000843 mm Hg)
 Log Koa (Koawin est ): 10.417
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.67E-005 
 Octanol/air (Koa) model: 0.00641 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000963 
 Mackay model : 0.00213 
 Octanol/air (Koa) model: 0.339 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 93.6658 E-12 cm3/molecule-sec
 Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.370 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00155 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: 0.55 (estimated)

 Volatilization from Water:
 Henry LC: 3.32E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.139E+008 hours (8.913E+006 days)
 Half-Life from Model Lake : 2.334E+009 hours (9.723E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 7.67e-005 2.69 1000 
 Water 37.2 360 1000 
 Soil 62.7 720 1000 
 Sediment 0.0704 3.24e+003 0 
 Persistence Time: 591 hr




 

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