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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