Thiamethoxam C8H10ClN5O3S structure

C8H10ClN5O3S structure
Molecular Formula C8H10ClN5O3S
Average mass 291.715 Da
Density 1.7±0.1 g/cm3
Boiling Point 485.8±55.0 °C at 760 mmHg
Flash Point 247.6±31.5 °C
Molar Refractivity 67.6±0.5 cm3
Polarizability 26.8±0.5 10-24cm3
Surface Tension 72.5±7.0 dyne/cm
Molar Volume 170.3±7.0 cm3

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

Density: 1.7±0.1 g/cm3
Boiling Point: 485.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.6±31.5 °C
Index of Refraction: 1.725
Molar Refractivity: 67.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.16
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.82
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.82
Polar Surface Area: 115 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 72.5±7.0 dyne/cm
Molar Volume: 170.3±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) = 0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 395.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): 163.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.08E-007 (Modified Grain method)
 Subcooled liquid VP: 1.09E-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): 2862
 log Kow used: 0.80 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.87E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.472E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.80 (KowWin est)
 Log Kaw used: -12.551 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.351
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0789
 Biowin2 (Non-Linear Model) : 0.0014
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3393 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2518 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1557
 Biowin6 (MITI Non-Linear Model): 0.0032
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2458
 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): 0.00145 Pa (1.09E-005 mm Hg)
 Log Koa (Koawin est ): 13.351
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00206 
 Octanol/air (Koa) model: 5.51 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0694 
 Mackay model : 0.142 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 248.9383 E-12 cm3/molecule-sec
 Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.516 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 341.2
 Log Koc: 2.533 

 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: 0.80 (estimated)

 Volatilization from Water:
 Henry LC: 6.87E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.456E+011 hours (6.065E+009 days)
 Half-Life from Model Lake : 1.588E+012 hours (6.616E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 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 9.99e-008 1.03 1000 
 Water 42.6 900 1000 
 Soil 57.4 1.8e+003 1000 
 Sediment 0.0868 8.1e+003 0 
 Persistence Time: 1.03e+003 hr




 

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