ChemSpider 2D Image | S-nitrosothiol | HNOS

S-nitrosothiol

  • Molecular FormulaHNOS
  • Average mass63.079 Da
  • Monoisotopic mass62.977882 Da
  • ChemSpider ID9564255

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

29335-37-3 [RN]
S-nitrosothiol
thionitrous acid
Thionitrous acid (HNOS)
(hydridosulfanido)oxidonitrogen
490-82-4 [RN]
HSN=O
HSNO
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65308
nitrosomercaptan
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

852497M0QB [DBID]
UNII:852497M0QB [DBID]
UNII-852497M0QB [DBID]
  • Miscellaneous
    • Chemical Class:

      A nitroso compound that is hydrogen sulfide in which one of the hydrogens is replaced by a nitroso group. ChEBI CHEBI:65308

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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