ARAMITE C15H23ClO4S structure

C15H23ClO4S structure
Molecular Formula C15H23ClO4S
Average mass 334.859 Da
Density 1.2±0.1 g/cm3
Boiling Point 426.2±40.0 °C at 760 mmHg
Flash Point 211.6±27.3 °C
Molar Refractivity 87.0±0.3 cm3
Polarizability 34.5±0.5 10-24cm3
Surface Tension 43.0±3.0 dyne/cm
Molar Volume 280.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2378 (estimated with error: 89) NIST Spectra mainlib_117472, replib_334660
    • Retention Index (Lee):

      363.69 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 140578; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      364.71 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 140578; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 211.6±27.3 °C
Index of Refraction: 1.533
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 686.26
ACD/KOC (pH 5.5): 3732.16
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 686.26
ACD/KOC (pH 7.4): 3732.16
Polar Surface Area: 64 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 280.1±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) = 4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 413.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): 148.03 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.88E-006 (Modified Grain method)
 MP (exp database): -37.3 deg C
 BP (exp database): 195 @ 2 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.5902
 log Kow used: 4.82 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.5922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.90E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.897E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.82 (KowWin est)
 Log Kaw used: -5.110 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.930
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4247
 Biowin2 (Non-Linear Model) : 0.0442
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0158 (months )
 Biowin4 (Primary Survey Model) : 3.1877 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1120
 Biowin6 (MITI Non-Linear Model): 0.0132
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1227
 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): 0.000517 Pa (3.88E-006 mm Hg)
 Log Koa (Koawin est ): 9.930
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0058 
 Octanol/air (Koa) model: 0.00209 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.173 
 Mackay model : 0.317 
 Octanol/air (Koa) model: 0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 35.8168 E-12 cm3/molecule-sec
 Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.584 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.015E+004
 Log Koc: 4.304 

 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 = 3.008 (BCF = 1018)
 log Kow used: 4.82 (estimated)

 Volatilization from Water:
 Henry LC: 1.9E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5641 hours (235 days)
 Half-Life from Model Lake : 6.169E+004 hours (2570 days)

 Removal In Wastewater Treatment:
 Total removal: 71.19 percent
 Total biodegradation: 0.63 percent
 Total sludge adsorption: 70.56 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 0.127 7.17 1000 
 Water 9.59 1.44e+003 1000 
 Soil 70.6 2.88e+003 1000 
 Sediment 19.7 1.3e+004 0 
 Persistence Time: 2.16e+003 hr




 

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