p-toluenesulfonate anion C7H7O3S structure

C7H7O3S structure
Molecular Formula C7H7O3S
Average mass 171.194 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 331.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): 101.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.9E-006 (Modified Grain method)
 MP (exp database): 104.5 deg C
 BP (exp database): 140 @ 20 mm Hg deg C
 Subcooled liquid VP: 1.74E-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): 2.023e+005
 log Kow used: -0.62 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6.2e+005 mg/L ( deg C)
 Exper. Ref: BUDAVARI,S (1989)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 620000.00
 Exper. Ref: BUDAVARI,S (1989)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.78E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.248E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.62 (KowWin est)
 Log Kaw used: -6.944 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.324
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4965
 Biowin2 (Non-Linear Model) : 0.5280
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8860 (weeks )
 Biowin4 (Primary Survey Model) : 3.5524 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2963
 Biowin6 (MITI Non-Linear Model): 0.2729
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2942
 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): 0.00232 Pa (1.74E-005 mm Hg)
 Log Koa (Koawin est ): 6.324
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00129 
 Octanol/air (Koa) model: 5.18E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0446 
 Mackay model : 0.0938 
 Octanol/air (Koa) model: 4.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.3643 E-12 cm3/molecule-sec
 Half-Life = 7.840 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 94.080 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 19.12
 Log Koc: 1.282 

 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: -0.62 (estimated)

 Volatilization from Water:
 Henry LC: 2.78E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.764E+005 hours (1.152E+004 days)
 Half-Life from Model Lake : 3.015E+006 hours (1.256E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.0684 188 1000 
 Water 38.9 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0714 3.24e+003 0 
 Persistence Time: 576 hr




 

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