carfentrazone-ethyl C15H14Cl2F3N3O3 structure

C15H14Cl2F3N3O3 structure
Molecular Formula C15H14Cl2F3N3O3
Average mass 412.191 Da
Density 1.5±0.1 g/cm3
Boiling Point 453.5±55.0 °C at 760 mmHg
Flash Point 228.1±31.5 °C
Molar Refractivity 89.1±0.5 cm3
Polarizability 35.3±0.5 10-24cm3
Surface Tension 41.6±7.0 dyne/cm
Molar Volume 269.9±7.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2572 (estimated with error: 89) NIST Spectra mainlib_290428, replib_366436
    • Retention Index (Normal Alkane):

      2327 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 128639021; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) 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: 453.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.1±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 89.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 123.11
ACD/KOC (pH 5.5): 1091.05
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 123.11
ACD/KOC (pH 7.4): 1091.05
Polar Surface Area: 62 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 269.9±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) = 4.26
 Log Kow (Exper. database match) = 3.36
 Exper. Ref: Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 442.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 185.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000115 (Modified Grain method)
 MP (exp database): -22.1 deg C
 BP (exp database): 352.5 deg C
 VP (exp database): 1.20E-07 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.474
 log Kow used: 3.36 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 22 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.29666 mg/L
 Wat Sol (Exper. database match) = 22.00
 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 : 5.96E-011 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.96E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.795E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.36 (exp database)
 Log Kaw used: -6.917 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.277
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.3236
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.5669 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.1610 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2014
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1865
 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): 1.6E-005 Pa (1.2E-007 mm Hg)
 Log Koa (Koawin est ): 10.277
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.188 
 Octanol/air (Koa) model: 0.00465 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.871 
 Mackay model : 0.938 
 Octanol/air (Koa) model: 0.271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.9968 E-12 cm3/molecule-sec
 Half-Life = 2.141 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.687 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6858
 Log Koc: 3.836 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.697E+000 L/mol-sec
 Kb Half-Life at pH 8: 1.708 days 
 Kb Half-Life at pH 7: 17.080 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.887 (BCF = 77.13)
 log Kow used: 3.36 (expkow database)

 Volatilization from Water:
 Henry LC: 2.96E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 4.016E+005 hours (1.673E+004 days)
 Half-Life from Model Lake : 4.381E+006 hours (1.825E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 10.22 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 10.06 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 0.0054 51.4 1000 
 Water 5.23 4.32e+003 1000 
 Soil 94.4 8.64e+003 1000 
 Sediment 0.385 3.89e+004 0 
 Persistence Time: 7.26e+003 hr




 

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