(2Z,4E)-2,4-Hexadienedial C6H6O2 structure

C6H6O2 structure
Molecular Formula C6H6O2
Average mass 110.111 Da
Density 1.0±0.1 g/cm3
Boiling Point 232.8±23.0 °C at 760 mmHg
Flash Point 84.8±19.6 °C
Molar Refractivity 30.3±0.3 cm3
Polarizability 12.0±0.5 10-24cm3
Surface Tension 33.4±3.0 dyne/cm
Molar Volume 109.4±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 232.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 84.8±19.6 °C
Index of Refraction: 1.466
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.82
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.82
Polar Surface Area: 34 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 109.4±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) = -0.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 199.50 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.37 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.379e+005
log Kow used: -0.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.62E-008 atm-m3/mole
Group Method: 1.02E-009 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.887E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.12 (KowWin est)
Log Kaw used: -5.970 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.850
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2644
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0005 (weeks )
Biowin4 (Primary Survey Model) : 4.0822 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2321
Biowin6 (MITI Non-Linear Model): 0.9930
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7871
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): 45.1 Pa (0.338 mm Hg)
Log Koa (Koawin est ): 5.850
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.66E-008 
Octanol/air (Koa) model: 1.74E-007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.4E-006 
Mackay model : 5.33E-006 
Octanol/air (Koa) model: 1.39E-005 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.1712 E-12 cm3/molecule-sec
Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.558 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.388800 E-17 cm3/molecule-sec
Half-Life = 2.948 Days (at 7E11 mol/cm3)
Half-Life = 70.741 Hrs
Fraction sorbed to airborne particulates (phi): 3.86E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.017
Log Koc: 0.305 
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: -0.12 (estimated)
Volatilization from Water:
Henry LC: 1.02E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.023E+005 hours (2.51E+004 days)
Half-Life from Model Lake : 6.571E+006 hours (2.738E+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 0.0221 2.17 1000 
Water 39.2 360 1000 
Soil 60.7 720 1000 
Sediment 0.0723 3.24e+003 0 
Persistence Time: 554 hr

Click to predict properties on the Chemicalize site

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