(Z)-5-hydroxy-4-oxo-pent-2-enal C5H6O3 structure

C5H6O3 structure
Molecular Formula C5H6O3
Average mass 114.099 Da
Density 1.2±0.1 g/cm3
Boiling Point 274.5±25.0 °C at 760 mmHg
Flash Point 134.0±19.7 °C
Molar Refractivity 27.0±0.3 cm3
Polarizability 10.7±0.5 10-24cm3
Surface Tension 44.1±3.0 dyne/cm
Molar Volume 96.6±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 274.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.5±6.0 kJ/mol
Flash Point: 134.0±19.7 °C
Index of Refraction: 1.471
Molar Refractivity: 27.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.03
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.54
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.54
Polar Surface Area: 54 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 96.6±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) = -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 234.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): 22.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00853 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.975e+005
 log Kow used: -0.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.6578e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.36E-009 atm-m3/mole
 Group Method: 3.54E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.574E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.19 (KowWin est)
 Log Kaw used: -7.016 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.826
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1434
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1068 (weeks )
 Biowin4 (Primary Survey Model) : 3.9870 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1248
 Biowin6 (MITI Non-Linear Model): 0.9866
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5785
 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): 1.07 Pa (0.00802 mm Hg)
 Log Koa (Koawin est ): 6.826
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.81E-006 
 Octanol/air (Koa) model: 1.64E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000101 
 Mackay model : 0.000224 
 Octanol/air (Koa) model: 0.000132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 36.7281 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 39.0537 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 3.495 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 3.287 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.014000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.028000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 81.857 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 40.929 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 0.000163 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: -0.19 (estimated)

 Volatilization from Water:
 Henry LC: 2.36E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.65E+005 hours (1.104E+004 days)
 Half-Life from Model Lake : 2.891E+006 hours (1.205E+005 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 0.0522 6.96 1000 
 Water 39.2 360 1000 
 Soil 60.7 720 1000 
 Sediment 0.0721 3.24e+003 0 
 Persistence Time: 560 hr




 

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