2,4,6-Triisopropylbenzenesulfonyl chloride C15H23ClO2S structure

C15H23ClO2S structure
Molecular Formula C15H23ClO2S
Average mass 302.860 Da
Density 1.1±0.1 g/cm3
Boiling Point 349.3±41.0 °C at 760 mmHg
Flash Point 165.1±27.6 °C
Molar Refractivity 82.0±0.4 cm3
Polarizability 32.5±0.5 10-24cm3
Surface Tension 34.8±3.0 dyne/cm
Molar Volume 276.3±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 349.3±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 165.1±27.6 °C
Index of Refraction: 1.505
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8075.53
ACD/KOC (pH 5.5): 21794.33
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8075.53
ACD/KOC (pH 7.4): 21794.33
Polar Surface Area: 43 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 276.3±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) = 7.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 369.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): 122.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.82E-006 (Modified Grain method)
 Subcooled liquid VP: 4.52E-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): 0.006765
 log Kow used: 7.31 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.3813 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.45E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.839E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.31 (KowWin est)
 Log Kaw used: -2.579 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.889
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7674
 Biowin2 (Non-Linear Model) : 0.6081
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3053 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2052 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1992
 Biowin6 (MITI Non-Linear Model): 0.0062
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0763
 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): 0.00603 Pa (4.52E-005 mm Hg)
 Log Koa (Koawin est ): 9.889
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000498 
 Octanol/air (Koa) model: 0.0019 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0177 
 Mackay model : 0.0383 
 Octanol/air (Koa) model: 0.132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.3904 E-12 cm3/molecule-sec
 Half-Life = 0.863 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.359 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.028 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.866E+004
 Log Koc: 4.271 

 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 = 4.386 (BCF = 2.434e+004)
 log Kow used: 7.31 (estimated)

 Volatilization from Water:
 Henry LC: 6.45E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 17.57 hours
 Half-Life from Model Lake : 337.6 hours (14.07 days)

 Removal In Wastewater Treatment:
 Total removal: 93.94 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.16 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 0.245 20.7 1000 
 Water 2.02 900 1000 
 Soil 28.5 1.8e+003 1000 
 Sediment 69.2 8.1e+003 0 
 Persistence Time: 3.08e+003 hr




 

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