Pentaerythritol Tetra(3-mercaptopropionate) C17H28O8S4 structure

C17H28O8S4 structure
Molecular Formula C17H28O8S4
Average mass 488.659 Da
Density 1.3±0.1 g/cm3
Boiling Point 519.9±0.0 °C at 760 mmHg
Flash Point 502.1±19.4 °C
Molar Refractivity 119.5±0.3 cm3
Polarizability 47.4±0.5 10-24cm3
Surface Tension 50.3±3.0 dyne/cm
Molar Volume 379.3±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 502.1±19.4 °C
Index of Refraction: 1.542
Molar Refractivity: 119.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.96
ACD/KOC (pH 5.5): 1115.27
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.83
ACD/KOC (pH 7.4): 1087.72
Polar Surface Area: 260 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 379.3±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) = 2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 536.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 197.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.8E-011 (Modified Grain method)
 Subcooled liquid VP: 3.17E-009 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): 5.224
 log Kow used: 2.59 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.46867 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.62E-017 atm-m3/mole
 Group Method: 2.50E-022 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.908E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.59 (KowWin est)
 Log Kaw used: -14.830 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.420
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0277
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4680 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.9051 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.2940
 Biowin6 (MITI Non-Linear Model): 0.9772
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.5011
 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): 4.23E-007 Pa (3.17E-009 mm Hg)
 Log Koa (Koawin est ): 17.420
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.1 
 Octanol/air (Koa) model: 6.46E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.996 
 Mackay model : 0.998 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 174.6202 E-12 cm3/molecule-sec
 Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.735 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.253E+005
 Log Koc: 5.353 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.349E-001 L/mol-sec
 Kb Half-Life at pH 8: 59.446 days 
 Kb Half-Life at pH 7: 1.628 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.292 (BCF = 19.6)
 log Kow used: 2.59 (estimated)

 Volatilization from Water:
 Henry LC: 2.5E-022 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.177E+018 hours (2.157E+017 days)
 Half-Life from Model Lake : 5.648E+019 hours (2.353E+018 days)

 Removal In Wastewater Treatment:
 Total removal: 3.38 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.27 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 7.47e-013 1.47 1000 
 Water 15.2 900 1000 
 Soil 84.6 1.8e+003 1000 
 Sediment 0.148 8.1e+003 0 
 Persistence Time: 1.68e+003 hr




 

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