Fluthiacet-methyl C15H15ClFN3O3S2 structure

C15H15ClFN3O3S2 structure
Molecular Formula C15H15ClFN3O3S2
Average mass 403.879 Da
Density 1.6±0.1 g/cm3
Boiling Point 503.5±60.0 °C at 760 mmHg
Flash Point 258.3±32.9 °C
Molar Refractivity 98.0±0.5 cm3
Polarizability 38.8±0.5 10-24cm3
Surface Tension 58.3±7.0 dyne/cm
Molar Volume 256.2±7.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 503.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.3±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.46
ACD/KOC (pH 5.5): 1253.56
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.46
ACD/KOC (pH 7.4): 1253.56
Polar Surface Area: 113 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 256.2±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) = 2.59
 Log Kow (Exper. database match) = 3.77
 Exper. Ref: Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 512.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 218.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.18E-009 (Modified Grain method)
 MP (exp database): 106 deg C
 VP (exp database): 3.31E-09 mm Hg at 25 deg C
 Subcooled liquid VP: 2.09E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.748
 log Kow used: 3.77 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.85 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3082 mg/L
 Wat Sol (Exper. database match) = 0.85
 Exper. Ref: TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.77E-015 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.07E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.628E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.77 (exp database)
 Log Kaw used: -7.072 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.842
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2630
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8333 (months )
 Biowin4 (Primary Survey Model) : 3.3421 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0231
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1188
 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): 2.79E-006 Pa (2.09E-008 mm Hg)
 Log Koa (Koawin est ): 10.842
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.08 
 Octanol/air (Koa) model: 0.0171 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.975 
 Mackay model : 0.989 
 Octanol/air (Koa) model: 0.577 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.7538 E-12 cm3/molecule-sec
 Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.803 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.961E+004
 Log Koc: 4.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.680E+000 L/mol-sec
 Kb Half-Life at pH 8: 4.774 days 
 Kb Half-Life at pH 7: 47.740 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.203 (BCF = 159.6)
 log Kow used: 3.77 (expkow database)

 Volatilization from Water:
 Henry LC: 2.07E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 5.684E+005 hours (2.368E+004 days)
 Half-Life from Model Lake : 6.201E+006 hours (2.584E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 20.77 percent
 Total biodegradation: 0.25 percent
 Total sludge adsorption: 20.52 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 0.0417 7.61 1000 
 Water 9.85 1.44e+003 1000 
 Soil 88.4 2.88e+003 1000 
 Sediment 1.67 1.3e+004 0 
 Persistence Time: 2.49e+003 hr




 

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