ChemSpider 2D Image | Hydroxy(nitrosooxy)sulfane dioxide | HNO5S

Hydroxy(nitrosooxy)sulfane dioxide

  • Molecular FormulaHNO5S
  • Average mass127.077 Da
  • Monoisotopic mass126.957542 Da
  • ChemSpider ID74147

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

7782-78-7 [RN]
Dioxyde de hydroxy(nitrosooxy)sulfane [French] [ACD/IUPAC Name]
Hydroxy(nitrosooxy)sulfandioxid [German] [ACD/IUPAC Name]
Hydroxy(nitrosooxy)sulfane dioxide [ACD/IUPAC Name]
Sulfane, hydroxy(nitrosooxy)-, dioxide [ACD/Index Name]
(nitrosooxy)sulfonic acid
231-964-2 [EINECS]
Chamber Crystals
Lead chamber crystals
Nitro Acid Sulfite
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

517070_ALDRICH [DBID]
UN2308 [DBID]

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




                    

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