3-mercaptopropanesulphonic acid C3H8O3S2 structure

C3H8O3S2 structure
Molecular Formula C3H8O3S2
Average mass 156.224 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 34.1±0.4 cm3
Polarizability 13.5±0.5 10-24cm3
Surface Tension 56.5±3.0 dyne/cm
Molar Volume 110.6±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.529
Molar Refractivity: 34.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -4.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 110.6±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) = -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 307.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 81.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.34E-005 (Modified Grain method)
 Subcooled liquid VP: 8.19E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -1.46 (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:
 Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.87E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.810E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.46 (KowWin est)
 Log Kaw used: -7.492 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.032
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7815
 Biowin2 (Non-Linear Model) : 0.9995
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0465 (weeks )
 Biowin4 (Primary Survey Model) : 3.7995 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3956
 Biowin6 (MITI Non-Linear Model): 0.3328
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9141
 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): 0.0109 Pa (8.19E-005 mm Hg)
 Log Koa (Koawin est ): 6.032
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000275 
 Octanol/air (Koa) model: 2.64E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00983 
 Mackay model : 0.0215 
 Octanol/air (Koa) model: 2.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 44.1627 E-12 cm3/molecule-sec
 Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.906 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.287
 Log Koc: 0.517 

 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: -1.46 (estimated)

 Volatilization from Water:
 Henry LC: 7.87E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.298E+005 hours (3.874E+004 days)
 Half-Life from Model Lake : 1.014E+007 hours (4.227E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.0183 5.81 1000 
 Water 39.2 360 1000 
 Soil 60.7 720 1000 
 Sediment 0.0717 3.24e+003 0 
 Persistence Time: 570 hr




 

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