Benzp-dinitride-thio-ketone C15H11ClN2S structure

C15H11ClN2S structure
Molecular Formula C15H11ClN2S
Average mass 286.779 Da
Density 1.3±0.1 g/cm3
Boiling Point 408.9±55.0 °C at 760 mmHg
Flash Point 201.1±31.5 °C
Molar Refractivity 82.1±0.5 cm3
Polarizability 32.5±0.5 10-24cm3
Surface Tension 47.3±7.0 dyne/cm
Molar Volume 216.0±7.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 408.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 201.1±31.5 °C
Index of Refraction: 1.685
Molar Refractivity: 82.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 612.27
ACD/KOC (pH 5.5): 3439.38
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 609.49
ACD/KOC (pH 7.4): 3423.77
Polar Surface Area: 56 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 216.0±7.0 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) = 4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 449.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1E-008 (Modified Grain method)
 Subcooled liquid VP: 5.2E-007 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): 3.64
 log Kow used: 4.22 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.8043 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.94E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.037E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.22 (KowWin est)
 Log Kaw used: -5.793 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.013
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8379
 Biowin2 (Non-Linear Model) : 0.8284
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3600 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5437 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0661
 Biowin6 (MITI Non-Linear Model): 0.0101
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3460
 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): 6.93E-005 Pa (5.2E-007 mm Hg)
 Log Koa (Koawin est ): 10.013
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0433 
 Octanol/air (Koa) model: 0.00253 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.61 
 Mackay model : 0.776 
 Octanol/air (Koa) model: 0.168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 144.9573 E-12 cm3/molecule-sec
 Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.885 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec
 Half-Life = 3.940 Days (at 7E11 mol/cm3)
 Half-Life = 94.571 Hrs
 Fraction sorbed to airborne particulates (phi): 0.693 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.24E+004
 Log Koc: 4.094 

 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 = 2.550 (BCF = 355)
 log Kow used: 4.22 (estimated)

 Volatilization from Water:
 Henry LC: 3.94E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.517E+004 hours (1049 days)
 Half-Life from Model Lake : 2.747E+005 hours (1.145E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 40.99 percent
 Total biodegradation: 0.41 percent
 Total sludge adsorption: 40.58 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 0.0621 1.74 1000 
 Water 15.6 900 1000 
 Soil 78.2 1.8e+003 1000 
 Sediment 6.16 8.1e+003 0 
 Persistence Time: 1.19e+003 hr




 

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