ChemSpider 2D Image | dihydroxidosulfur | H2O2S

dihydroxidosulfur

  • Molecular FormulaH2O2S
  • Average mass66.080 Da
  • Monoisotopic mass65.977547 Da
  • ChemSpider ID4574173

More details:






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

dihydroxidosulfur
hydroxidooxidosulfur(.)
Sulfoxylic acid [ACD/Index Name]
(hydroxythio)oxidanyl
[S(OH)2]
dihydroxidosulfur; sulfanediol
H2SO2
HOSO(.)
sulfanediol
thioalcohol

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

CHEBI:33536 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 13.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.61
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: 66 Å2
Polarizability: 5.2±0.5 10-24cm3
Surface Tension: 92.3±3.0 dyne/cm
Molar Volume: 37.5±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-015  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  2.856e+005
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.201E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -6.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7161
   Biowin2 (Non-Linear Model)     :   0.8880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0532  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7524  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5156
   Biowin6 (MITI Non-Linear Model):   0.6498
 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):  3.13E-011 Pa (2.35E-013 mm Hg)
  Log Koa (Koawin est  ): 6.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E+004 
       Octanol/air (Koa) model:  7.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  6.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2800 E-12 cm3/molecule-sec
      Half-Life =    38.200 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    :  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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.487E+005  hours   (6197 days)
    Half-Life from Model Lake : 1.622E+006  hours   (6.76E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.56            917          1000       
   Water     39.7            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0728          3.24e+003    0          
     Persistence Time: 528 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form