2-(Methylthio)isobutyraldehyde C5H10OS structure

C5H10OS structure
Molecular Formula C5H10OS
Average mass 118.197 Da
Density 1.0±0.1 g/cm3
Boiling Point 140.5±23.0 °C at 760 mmHg
Flash Point 32.8±8.3 °C
Molar Refractivity 33.4±0.3 cm3
Polarizability 13.2±0.5 10-24cm3
Surface Tension 29.7±3.0 dyne/cm
Molar Volume 122.4±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 140.5±23.0 °C at 760 mmHg
Vapour Pressure: 6.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 32.8±8.3 °C
Index of Refraction: 1.457
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.99
ACD/KOC (pH 5.5): 154.00
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.99
ACD/KOC (pH 7.4): 154.00
Polar Surface Area: 42 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 29.7±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) = 0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 151.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): -36.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.72 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.148e+004
 log Kow used: 0.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 61331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.693E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.79 (KowWin est)
 Log Kaw used: -4.281 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.071
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7920
 Biowin2 (Non-Linear Model) : 0.9989
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7482 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7204 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8408
 Biowin6 (MITI Non-Linear Model): 0.9101
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3857
 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): 453 Pa (3.4 mm Hg)
 Log Koa (Koawin est ): 5.071
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.62E-009 
 Octanol/air (Koa) model: 2.89E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.39E-007 
 Mackay model : 5.29E-007 
 Octanol/air (Koa) model: 2.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.5815 E-12 cm3/molecule-sec
 Half-Life = 0.435 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.221 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.84E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 12.11
 Log Koc: 1.083 

 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: 0.79 (estimated)

 Volatilization from Water:
 Henry LC: 1.28E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 498.4 hours (20.77 days)
 Half-Life from Model Lake : 5528 hours (230.3 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.823 10.4 1000 
 Water 51.1 900 1000 
 Soil 48 1.8e+003 1000 
 Sediment 0.104 8.1e+003 0 
 Persistence Time: 582 hr




 

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