Isoxaflutole C15H12F3NO4S structure

C15H12F3NO4S structure
Molecular Formula C15H12F3NO4S
Average mass 359.320 Da
Density 1.5±0.1 g/cm3
Boiling Point 575.1±50.0 °C at 760 mmHg
Flash Point 301.6±30.1 °C
Molar Refractivity 76.7±0.4 cm3
Polarizability 30.4±0.5 10-24cm3
Surface Tension 45.3±3.0 dyne/cm
Molar Volume 246.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2347 (estimated with error: 89) NIST Spectra mainlib_373128
    • Retention Index (Linear):

      2283 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 141112290; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 575.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.6±30.1 °C
Index of Refraction: 1.534
Molar Refractivity: 76.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.37
ACD/KOC (pH 5.5): 517.04
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.37
ACD/KOC (pH 7.4): 517.04
Polar Surface Area: 86 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 246.8±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) = 2.25
 Log Kow (Exper. database match) = 2.32
 Exper. Ref: Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 424.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): 177.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.47E-007 (Modified Grain method)
 MP (exp database): 140 deg C
 VP (exp database): 7.50E-09 mm Hg at 25 deg C
 Subcooled liquid VP: 1.03E-007 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): 56.8
 log Kow used: 2.32 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6.2 mg/L (20 deg C)
 Exper. Ref: TOMLIN,C (1997); pH 5.5

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 129.91 mg/L
 Wat Sol (Exper. database match) = 6.20
 Exper. Ref: TOMLIN,C (1997); pH 5.5

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.53E-011 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.85E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.224E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.32 (exp database)
 Log Kaw used: -8.121 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.441
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1176
 Biowin2 (Non-Linear Model) : 0.0005
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7948 (months )
 Biowin4 (Primary Survey Model) : 2.9642 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1240
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3385
 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): 1.37E-005 Pa (1.03E-007 mm Hg)
 Log Koa (Koawin est ): 10.441
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.218 
 Octanol/air (Koa) model: 0.00678 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.888 
 Mackay model : 0.946 
 Octanol/air (Koa) model: 0.352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.8493 E-12 cm3/molecule-sec
 Half-Life = 1.829 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.943 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.89E+004
 Log Koc: 4.277 

 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 = 0.246 (BCF = 1.764)
 log Kow used: 2.32 (expkow database)

 Volatilization from Water:
 Henry LC: 1.85E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 5.999E+006 hours (2.5E+005 days)
 Half-Life from Model Lake : 6.544E+007 hours (2.727E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.68 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.58 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 0.00136 43.9 1000 
 Water 17.2 1.44e+003 1000 
 Soil 82.7 2.88e+003 1000 
 Sediment 0.107 1.3e+004 0 
 Persistence Time: 2.2e+003 hr




 

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