1H-Inden-1-one C9H6O structure

C9H6O structure
Molecular Formula C9H6O
Average mass 130.143 Da
Density 1.2±0.1 g/cm3
Boiling Point 254.1±23.0 °C at 760 mmHg
Flash Point 105.3±17.6 °C
Molar Refractivity 38.2±0.3 cm3
Polarizability 15.1±0.5 10-24cm3
Surface Tension 48.1±3.0 dyne/cm
Molar Volume 108.3±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 254.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 105.3±17.6 °C
Index of Refraction: 1.622
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.15
ACD/KOC (pH 5.5): 288.01
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.15
ACD/KOC (pH 7.4): 288.01
Polar Surface Area: 17 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 108.3±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) = 2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 237.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 36.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0404 (Modified Grain method)
 Subcooled liquid VP: 0.0513 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): 1189
 log Kow used: 2.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 202.98 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.05E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.819E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.21 (KowWin est)
 Log Kaw used: -4.367 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.577
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6924
 Biowin2 (Non-Linear Model) : 0.6699
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8891 (weeks )
 Biowin4 (Primary Survey Model) : 3.6377 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4879
 Biowin6 (MITI Non-Linear Model): 0.5348
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0846
 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): 6.84 Pa (0.0513 mm Hg)
 Log Koa (Koawin est ): 6.577
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.39E-007 
 Octanol/air (Koa) model: 9.27E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.58E-005 
 Mackay model : 3.51E-005 
 Octanol/air (Koa) model: 7.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.9511 E-12 cm3/molecule-sec
 Half-Life = 0.826 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.911 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 2.55E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 93.11
 Log Koc: 1.969 

 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 = 0.162 (BCF = 1.452)
 log Kow used: 2.21 (estimated)

 Volatilization from Water:
 Henry LC: 1.05E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 637.3 hours (26.55 days)
 Half-Life from Model Lake : 7048 hours (293.7 days)

 Removal In Wastewater Treatment:
 Total removal: 2.55 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.39 percent
 Total to Air: 0.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.779 7.89 1000 
 Water 29.4 360 1000 
 Soil 69.7 720 1000 
 Sediment 0.133 3.24e+003 0 
 Persistence Time: 436 hr




 

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