foramsulfuron C17H20N6O7S structure

C17H20N6O7S structure
Molecular Formula C17H20N6O7S
Average mass 452.442 Da
Density 1.5±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 107.2±0.4 cm3
Polarizability 42.5±0.5 10-24cm3
Surface Tension 71.0±3.0 dyne/cm
Molar Volume 307.5±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 107.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 71.0±3.0 dyne/cm
Molar Volume: 307.5±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) = -0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 718.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 314.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.99E-017 (Modified Grain method)
 Subcooled liquid VP: 5.38E-014 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): 352.3
 log Kow used: -0.82 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 147.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.28E-023 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.052E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.82 (KowWin est)
 Log Kaw used: -20.757 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 19.937
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2163
 Biowin2 (Non-Linear Model) : 0.9984
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9747 (months )
 Biowin4 (Primary Survey Model) : 3.7601 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0444
 Biowin6 (MITI Non-Linear Model): 0.0038
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6436
 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): 7.17E-012 Pa (5.38E-014 mm Hg)
 Log Koa (Koawin est ): 19.937
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.18E+005 
 Octanol/air (Koa) model: 2.12E+007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 218.7744 E-12 cm3/molecule-sec
 Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.587 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 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 : 10
 Log Koc: 1.000 

 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: -0.82 (estimated)

 Volatilization from Water:
 Henry LC: 4.28E-023 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.91E+019 hours (1.212E+018 days)
 Half-Life from Model Lake : 3.174E+020 hours (1.323E+019 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 2.05e-008 1.17 1000 
 Water 49.4 1.44e+003 1000 
 Soil 50.5 2.88e+003 1000 
 Sediment 0.0961 1.3e+004 0 
 Persistence Time: 1.17e+003 hr




 

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