S-nitrosothiol HNOS structure

HNOS structure
Molecular Formula HNOS
Average mass 63.079 Da
Density 1.5±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 13.8±0.5 cm3
Polarizability 5.5±0.5 10-24cm3
Surface Tension 45.2±7.0 dyne/cm
Molar Volume 41.9±7.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.572
Molar Refractivity: 13.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.97
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: 68 Å2
Polarizability: 5.5±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 41.9±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) = 0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 493.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): 192.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.84E-010 (Modified Grain method)
 Subcooled liquid VP: 3.93E-008 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): 1.172e+005
 log Kow used: 0.08 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 38828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.17E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.843E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.08 (KowWin est)
 Log Kaw used: -1.320 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.400
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7175
 Biowin2 (Non-Linear Model) : 0.8922
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0598 (weeks )
 Biowin4 (Primary Survey Model) : 3.7567 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5245
 Biowin6 (MITI Non-Linear Model): 0.6692
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.24E-006 Pa (3.93E-008 mm Hg)
 Log Koa (Koawin est ): 1.400
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.573 
 Octanol/air (Koa) model: 6.17E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.954 
 Mackay model : 0.979 
 Octanol/air (Koa) model: 4.93E-010 

 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): 0.966 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.74
 Log Koc: 1.376 

 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: 0.08 (estimated)

 Volatilization from Water:
 Henry LC: 0.00117 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.208 hours
 Half-Life from Model Lake : 79.77 hours (3.324 days)

 Removal In Wastewater Treatment:
 Total removal: 33.81 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.27 percent
 Total to Air: 32.48 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 20 1e+005 1000 
 Water 41.6 360 1000 
 Soil 38.4 720 1000 
 Sediment 0.0769 3.24e+003 0 
 Persistence Time: 279 hr




 

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