cloransulam-methyl C15H13ClFN5O5S structure

C15H13ClFN5O5S structure
Molecular Formula C15H13ClFN5O5S
Average mass 429.811 Da
Density 1.7±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 97.7±0.5 cm3
Polarizability 38.7±0.5 10-24cm3
Surface Tension 60.1±7.0 dyne/cm
Molar Volume 259.1±7.0 cm3

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.678
Molar Refractivity: 97.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 3.72
ACD/KOC (pH 5.5): 35.34
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.53
Polar Surface Area: 133 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 60.1±7.0 dyne/cm
Molar Volume: 259.1±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) = 2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 546.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): 234.12 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.65E-011 (Modified Grain method)
 MP (exp database): 217 deg C
 Subcooled liquid VP: 1.84E-009 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): 9.857
 log Kow used: 2.70 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3 mg/L (25 deg C)
 Exper. Ref: WSSA (1998); pH 5

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 438.95 mg/L
 Wat Sol (Exper. database match) = 3.00
 Exper. Ref: WSSA (1998); pH 5

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.57E-016 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.467E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.70 (KowWin est)
 Log Kaw used: -13.571 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.271
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1434
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7179 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.3818 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0791
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2688
 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): 2.45E-007 Pa (1.84E-009 mm Hg)
 Log Koa (Koawin est ): 16.271
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 12.2 
 Octanol/air (Koa) model: 4.58E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.998 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.8219 E-12 cm3/molecule-sec
 Half-Life = 0.988 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.860 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1206
 Log Koc: 3.081 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.392E-001 L/mol-sec
 Kb Half-Life at pH 8: 33.534 days 
 Kb Half-Life at pH 7: 335.338 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.380 (BCF = 23.97)
 log Kow used: 2.70 (estimated)

 Volatilization from Water:
 Henry LC: 6.57E-016 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.848E+012 hours (7.698E+010 days)
 Half-Life from Model Lake : 2.015E+013 hours (8.398E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 3.81 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.70 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 7.65e-007 23.7 1000 
 Water 9.5 4.32e+003 1000 
 Soil 90.4 8.64e+003 1000 
 Sediment 0.131 3.89e+004 0 
 Persistence Time: 5.47e+003 hr




 

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