ChemSpider 2D Image | Sulfinyl | OS

Sulfinyl

  • Molecular FormulaOS
  • Average mass48.064 Da
  • Monoisotopic mass47.966984 Da
  • ChemSpider ID102805

More details:






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

(oxy)sulfide
13827-32-2 [RN]
oxysulfide
oxysulfur
Sulfinyl
sulfur monoxide
12624-32-7 [RN]
152-47-6 [RN]
231-197-3 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:29383 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.428
Molar Refractivity: 9.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.07
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: 49 Å2
Polarizability: 3.8±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 37.4±3.0 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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  1.896e+005
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67879 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.736E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -1.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7247
   Biowin2 (Non-Linear Model)     :   0.9110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0930  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7784  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5692
   Biowin6 (MITI Non-Linear Model):   0.7574
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 0.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  1.82E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1.46E-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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.00218 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8936  hours   (53.62 min)
    Half-Life from Model Lake :      67.88  hours   (2.828 days)

 Removal In Wastewater Treatment:
    Total removal:              47.50  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.05  percent
    Total to Air:               46.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25.7            1e+005       1000       
   Water     46              360          1000       
   Soil      28.2            720          1000       
   Sediment  0.0846          3.24e+003    0          
     Persistence Time: 239 hr




                    

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