2-Naphthalenethiol C10H8S structure

C10H8S structure
Molecular Formula C10H8S
Average mass 160.236 Da
Density 1.2±0.1 g/cm3
Boiling Point 286.0±0.0 °C at 760 mmHg
Flash Point 134.2±16.7 °C
Molar Refractivity 52.3±0.3 cm3
Polarizability 20.7±0.5 10-24cm3
Surface Tension 48.7±3.0 dyne/cm
Molar Volume 136.2±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 286.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 134.2±16.7 °C
Index of Refraction: 1.694
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 235.30
ACD/KOC (pH 5.5): 1700.53
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 37.51
ACD/KOC (pH 7.4): 271.09
Polar Surface Area: 39 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 136.2±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) = 3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 287.37 (Adapted Stein & Brown method)
 Melting Pt (deg C): 45.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00108 (Modified Grain method)
 MP (exp database): 81 deg C
 BP (exp database): 288 deg C
 Subcooled liquid VP: 0.00368 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): 34.4
 log Kow used: 3.86 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.7941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.10E-005 atm-m3/mole
 Group Method: 2.34E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.619E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.86 (KowWin est)
 Log Kaw used: -2.681 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.541
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6713
 Biowin2 (Non-Linear Model) : 0.6755
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8451 (weeks )
 Biowin4 (Primary Survey Model) : 3.6166 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2930
 Biowin6 (MITI Non-Linear Model): 0.2211
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1681
 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): 0.491 Pa (0.00368 mm Hg)
 Log Koa (Koawin est ): 6.541
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.11E-006 
 Octanol/air (Koa) model: 8.53E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000221 
 Mackay model : 0.000489 
 Octanol/air (Koa) model: 6.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 125.3874 E-12 cm3/molecule-sec
 Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.024 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000355 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2976
 Log Koc: 3.474 

 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 = 2.273 (BCF = 187.7)
 log Kow used: 3.86 (estimated)

 Volatilization from Water:
 Henry LC: 2.34E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 32.96 hours (1.374 days)
 Half-Life from Model Lake : 465.8 hours (19.41 days)

 Removal In Wastewater Treatment:
 Total removal: 24.95 percent
 Total biodegradation: 0.27 percent
 Total sludge adsorption: 23.71 percent
 Total to Air: 0.97 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.222 2.05 1000 
 Water 23 360 1000 
 Soil 74.7 720 1000 
 Sediment 2.16 3.24e+003 0 
 Persistence Time: 461 hr




 

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