Hydroxy(nitrosooxy)sulfane dioxide HNO5S structure

HNO5S structure
Molecular Formula HNO5S
Average mass 127.077 Da
Density 2.2±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 18.4±0.5 cm3
Polarizability 7.3±0.5 10-24cm3
Surface Tension 104.1±7.0 dyne/cm
Molar Volume 58.2±7.0 cm3

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.547
Molar Refractivity: 18.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 101 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 104.1±7.0 dyne/cm
Molar Volume: 58.2±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) = -2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 599.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 259.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.09E-016 (Modified Grain method)
 Subcooled liquid VP: 1.49E-013 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: -2.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.18E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.838E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.40 (KowWin est)
 Log Kaw used: -7.597 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.197
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6871
 Biowin2 (Non-Linear Model) : 0.7693
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9184 (weeks )
 Biowin4 (Primary Survey Model) : 3.6644 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3341
 Biowin6 (MITI Non-Linear Model): 0.2418
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 1.99E-011 Pa (1.49E-013 mm Hg)
 Log Koa (Koawin est ): 5.197
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.51E+005 
 Octanol/air (Koa) model: 3.86E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 3.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2700 E-12 cm3/molecule-sec
 Half-Life = 39.615 Days (12-hr day; 1.5E6 OH/cm3)
 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 : 22.44
 Log Koc: 1.351 

 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: -2.40 (estimated)

 Volatilization from Water:
 Henry LC: 6.18E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.068E+006 hours (4.45E+004 days)
 Half-Life from Model Lake : 1.165E+007 hours (4.854E+005 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 1.55 951 1000 
 Water 39.9 360 1000 
 Soil 58.5 720 1000 
 Sediment 0.0729 3.24e+003 0 
 Persistence Time: 527 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out