topramezone C16H17N3O5S structure

Flashcard maker : Lily Taylor

C16H17N3O5S structure
Molecular Formula C16H17N3O5S
Average mass 363.388 Da
Density 1.5┬▒0.1 g/cm3
Boiling Point 590.5┬▒60.0 °C at 760 mmHg
Flash Point 310.9┬▒32.9 °C
Molar Refractivity 91.0┬▒0.5 cm3
Polarizability 36.1┬▒0.5 10-24cm3
Surface Tension 57.4┬▒7.0 dyne/cm
Molar Volume 243.6┬▒7.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.5┬▒0.1 g/cm3
Boiling Point: 590.5┬▒60.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4┬▒3.0 kJ/mol
Flash Point: 310.9┬▒32.9 °C
Index of Refraction: 1.670
Molar Refractivity: 91.0┬▒0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 5.93
ACD/KOC (pH 5.5): 116.47
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.78
Polar Surface Area: 119 Å2
Polarizability: 36.1┬▒0.5 10-24cm3
Surface Tension: 57.4┬▒7.0 dyne/cm
Molar Volume: 243.6┬▒7.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 529.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 226.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.8E-012 (Modified Grain method)
 Subcooled liquid VP: 5.49E-010 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): 305.4
 log Kow used: 1.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9303.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.38E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.949E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.44 (KowWin est)
 Log Kaw used: -15.416 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.856
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7519
 Biowin2 (Non-Linear Model) : 0.2462
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3552 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2724 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0806
 Biowin6 (MITI Non-Linear Model): 0.0042
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5323
 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): 7.32E-008 Pa (5.49E-010 mm Hg)
 Log Koa (Koawin est ): 16.856
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 41 
 Octanol/air (Koa) model: 1.76E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.1459 E-12 cm3/molecule-sec
 Half-Life = 0.756 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.073 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4414
 Log Koc: 3.645 

 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 = -0.435 (BCF = 0.3676)
 log Kow used: 1.44 (estimated)

 Volatilization from Water:
 Henry LC: 9.38E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.19E+014 hours (4.958E+012 days)
 Half-Life from Model Lake : 1.298E+015 hours (5.408E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 1.96 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.86 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 2.65e-007 18.1 1000 
 Water 34 900 1000 
 Soil 65.9 1.8e+003 1000 
 Sediment 0.0833 8.1e+003 0 
 Persistence Time: 1.17e+003 hr


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