sulfosulfuron C16H18N6O7S2 structure

C16H18N6O7S2 structure
Molecular Formula C16H18N6O7S2
Average mass 470.480 Da
Density 1.6±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 110.4±0.5 cm3
Polarizability 43.8±0.5 10-24cm3
Surface Tension 68.1±7.0 dyne/cm
Molar Volume 287.0±7.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 110.4±0.5 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.04
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.16
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.16
Polar Surface Area: 188 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 68.1±7.0 dyne/cm
Molar Volume: 287.0±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) = 0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 725.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 317.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.88E-016 (Modified Grain method)
 MP (exp database): 201.4 deg C
 VP (exp database): 6.61E-10 mm Hg at 25 deg C
 Subcooled liquid VP: 3.67E-008 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): 14.16
 log Kow used: 0.99 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 18 mg/L (20 deg C)
 Exper. Ref: TOMLIN,C (1997); pH 5

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 84.04 mg/L
 Wat Sol (Exper. database match) = 18.00
 Exper. Ref: TOMLIN,C (1997); pH 5

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.78E-020 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.28E-11 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.133E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.99 (KowWin est)
 Log Kaw used: -9.031 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.021
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7874
 Biowin2 (Non-Linear Model) : 0.6952
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0432 (months )
 Biowin4 (Primary Survey Model) : 3.3232 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2053
 Biowin6 (MITI Non-Linear Model): 0.0007
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5022
 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): 4.89E-006 Pa (3.67E-008 mm Hg)
 Log Koa (Koawin est ): 10.021
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.613 
 Octanol/air (Koa) model: 0.00258 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.957 
 Mackay model : 0.98 
 Octanol/air (Koa) model: 0.171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 211.7572 E-12 cm3/molecule-sec
 Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.606 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 38.03
 Log Koc: 1.580 

 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: 0.99 (estimated)

 Volatilization from Water:
 Henry LC: 2.28E-011 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 5.57E+007 hours (2.321E+006 days)
 Half-Life from Model Lake : 6.076E+008 hours (2.532E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 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 0.0684 1.21 1000 
 Water 49.7 1.44e+003 1000 
 Soil 50.1 2.88e+003 1000 
 Sediment 0.106 1.3e+004 0 
 Persistence Time: 797 hr




 

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