Trifluoromethanesulfonyl azide CF3N3O2S structure

CF3N3O2S structure
Molecular Formula CF3N3O2S
Average mass 175.090 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.48
ACD/KOC (pH 5.5): 101.84
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.48
ACD/KOC (pH 7.4): 101.84
Polar Surface Area: 55 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -4.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 402.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 166.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.55E-007 (Modified Grain method)
Subcooled liquid VP: 7.39E-006 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): 1e+006
log Kow used: -4.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5537.2 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.70E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.908E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -4.11 (KowWin est)
Log Kaw used: -8.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.048
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1433
Biowin2 (Non-Linear Model) : 0.0057
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2971 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3193 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2311
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3984
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): 0.000985 Pa (7.39E-006 mm Hg)
Log Koa (Koawin est ): 4.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00304 
Octanol/air (Koa) model: 2.74E-009 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0991 
Mackay model : 0.196 
Octanol/air (Koa) model: 2.19E-007 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
Half-Life = -------
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000 
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: -4.11 (estimated)
Volatilization from Water:
Henry LC: 1.7E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.57E+006 hours (1.904E+005 days)
Half-Life from Model Lake : 4.986E+007 hours (2.077E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.00272 1e+005 1000 
Water 46.5 900 1000 
Soil 53.4 1.8e+003 1000 
Sediment 0.0892 8.1e+003 0 
Persistence Time: 972 hr

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