2-Hexenaldehyde C6H10O structure

C6H10O structure
Molecular Formula C6H10O
Average mass 98.143 Da
Density 0.8±0.1 g/cm3
Boiling Point 146.5±0.0 °C at 760 mmHg
Flash Point 38.3±0.0 °C
Molar Refractivity 30.1±0.3 cm3
Polarizability 11.9±0.5 10-24cm3
Surface Tension 25.7±3.0 dyne/cm
Molar Volume 118.5±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 146.5±0.0 °C at 760 mmHg
Vapour Pressure: 4.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 38.3±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.59
ACD/KOC (pH 5.5): 103.52
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.59
ACD/KOC (pH 7.4): 103.52
Polar Surface Area: 17 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 118.5±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) = 1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 139.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): -55.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.72 (Mean VP of Antoine & Grain methods)
 BP (exp database): 146.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5261
 log Kow used: 1.58 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 16706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.88E-005 atm-m3/mole
 Group Method: 4.55E-005 atm-m3/mole
 Exper Database: 4.89E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.159E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.58 (KowWin est)
 Log Kaw used: -2.699 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.279
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0939
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3029 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1718 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9432
 Biowin6 (MITI Non-Linear Model): 0.9668
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4663
 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): 576 Pa (4.32 mm Hg)
 Log Koa (Koawin est ): 4.279
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.21E-009 
 Octanol/air (Koa) model: 4.67E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.88E-007 
 Mackay model : 4.17E-007 
 Octanol/air (Koa) model: 3.73E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 38.5189 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 41.1029 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 3.332 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 3.123 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 3.02E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 17.34
 Log Koc: 1.239 

 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 = 0.519 (BCF = 3.306)
 log Kow used: 1.58 (estimated)

 Volatilization from Water:
 Henry LC: 4.89E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 12.87 hours
 Half-Life from Model Lake : 223.5 hours (9.313 days)

 Removal In Wastewater Treatment:
 Total removal: 4.51 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.86 percent
 Total to Air: 2.56 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.4 5.6 1000 
 Water 36.4 208 1000 
 Soil 62.1 416 1000 
 Sediment 0.0841 1.87e+003 0 
 Persistence Time: 223 hr




 

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