2-{Methyl[(nonafluorobutyl)sulfonyl]amino}ethyl acrylate C10H10F9NO4S structure

C10H10F9NO4S structure
Molecular Formula C10H10F9NO4S
Average mass 411.241 Da
Density 1.5±0.1 g/cm3
Boiling Point 300.5±52.0 °C at 760 mmHg
Flash Point 135.6±30.7 °C
Molar Refractivity 63.8±0.4 cm3
Polarizability 25.3±0.5 10-24cm3
Surface Tension 27.7±3.0 dyne/cm
Molar Volume 269.7±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 300.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 135.6±30.7 °C
Index of Refraction: 1.389
Molar Refractivity: 63.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 525.40
ACD/KOC (pH 5.5): 3082.67
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 525.40
ACD/KOC (pH 7.4): 3082.67
Polar Surface Area: 72 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 269.7±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) = 4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 294.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): 85.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000687 (Modified Grain method)
 Subcooled liquid VP: 0.00261 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): 0.2146
 log Kow used: 4.78 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.7594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.94E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.732E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.78 (KowWin est)
 Log Kaw used: -3.101 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.881
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.3463
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.2813 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7487 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3095
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2429
 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): 0.348 Pa (0.00261 mm Hg)
 Log Koa (Koawin est ): 7.881
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.62E-006 
 Octanol/air (Koa) model: 1.87E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000311 
 Mackay model : 0.000689 
 Octanol/air (Koa) model: 0.00149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.9919 E-12 cm3/molecule-sec
 Half-Life = 0.465 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.582 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.0005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8885
 Log Koc: 3.949 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.234E-002 L/mol-sec
 Kb Half-Life at pH 8: 248.075 days 
 Kb Half-Life at pH 7: 6.792 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.983 (BCF = 961.2)
 log Kow used: 4.78 (estimated)

 Volatilization from Water:
 Henry LC: 1.94E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 63.27 hours (2.636 days)
 Half-Life from Model Lake : 860.3 hours (35.84 days)

 Removal In Wastewater Treatment:
 Total removal: 69.67 percent
 Total biodegradation: 0.62 percent
 Total sludge adsorption: 68.77 percent
 Total to Air: 0.28 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0964 10.4 1000 
 Water 4.61 4.32e+003 1000 
 Soil 81.7 8.64e+003 1000 
 Sediment 13.6 3.89e+004 0 
 Persistence Time: 5.05e+003 hr




 

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