3-Methyl-4-oxopentanal C6H10O2 structure

Flashcard maker : Lily Taylor

C6H10O2 structure
Molecular Formula C6H10O2
Average mass 114.142 Da
Density 0.9±0.1 g/cm3
Boiling Point 175.6±23.0 °C at 760 mmHg
Flash Point 60.0±19.6 °C
Molar Refractivity 30.0±0.3 cm3
Polarizability 11.9±0.5 10-24cm3
Surface Tension 28.3±3.0 dyne/cm
Molar Volume 122.4±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.9±0.1 g/cm3
Boiling Point: 175.6±23.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 60.0±19.6 °C
Index of Refraction: 1.405
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 37.51
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.51
Polar Surface Area: 34 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 122.4±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) = -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 162.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): -28.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.27 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.994e+005
 log Kow used: -0.32 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.7749e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.04E-008 atm-m3/mole
 Group Method: 2.45E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.710E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.32 (KowWin est)
 Log Kaw used: -5.483 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.163
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9847
 Biowin2 (Non-Linear Model) : 0.9997
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9468 (weeks )
 Biowin4 (Primary Survey Model) : 3.8575 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9013
 Biowin6 (MITI Non-Linear Model): 0.9599
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2678
 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): 276 Pa (2.07 mm Hg)
 Log Koa (Koawin est ): 5.163
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.09E-008 
 Octanol/air (Koa) model: 3.57E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.93E-007 
 Mackay model : 8.7E-007 
 Octanol/air (Koa) model: 2.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 29.7988 E-12 cm3/molecule-sec
 Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.307 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.31E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.358
 Log Koc: 0.133 

 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: -0.32 (estimated)

 Volatilization from Water:
 Henry LC: 2.45E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.553E+004 hours (1064 days)
 Half-Life from Model Lake : 2.786E+005 hours (1.161E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.382 8.61 1000 
 Water 41.8 360 1000 
 Soil 57.8 720 1000 
 Sediment 0.0767 3.24e+003 0 
 Persistence Time: 471 hr




 

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