Found 1 result

Search term: 8652 (Found by CSID)
ChemSpider 2D Image | TIRON FREE ACID | C6H6O8S2

TIRON FREE ACID

  • Molecular FormulaC6H6O8S2
  • Average mass270.237 Da
  • Monoisotopic mass269.950409 Da
  • ChemSpider ID8652

More details:

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

1,3-Benzenedisulfonic acid, 4,5-dihydroxy- [ACD/Index Name]
149-46-2 [RN]
205-742-0 [EINECS]
4,5-Dihydroxy-1,3-benzenedisulfonic acid [ACD/IUPAC Name]
4,5-Dihydroxy-1,3-benzoldisulfonsäure [German] [ACD/IUPAC Name]
4,5-Dihydroxybenzene-1,3-disulfonic acid
Acide 4,5-dihydroxy-1,3-benzènedisulfonique [French] [ACD/IUPAC Name]
TIRON FREE ACID
1,2-dihydroxy-3,5-benzenedisulfonic acid
1,2-dihydroxybenzene-3,5-disulfonic acid
More...

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

306J0THJ9U [DBID]
nchembio.2007.33-comp24 [DBID]
NSC12861 [DBID]
UNII:306J0THJ9U [DBID]
UNII-306J0THJ9U [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 50.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -4.39
ACD/LogD (pH 5.5): -7.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 108.6±3.0 dyne/cm
Molar Volume: 131.8±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) =  -3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-014  (Modified Grain method)
    Subcooled liquid VP: 9.92E-012 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: -3.07 (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:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.603E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.07  (KowWin est)
  Log Kaw used:  -21.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4030
   Biowin2 (Non-Linear Model)     :   0.2558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9992  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0973
   Biowin6 (MITI Non-Linear Model):   0.0628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0530
 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):  1.32E-009 Pa (9.92E-012 mm Hg)
  Log Koa (Koawin est  ): 18.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E+003 
       Octanol/air (Koa) model:  4.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6087 E-12 cm3/molecule-sec
      Half-Life =     6.649 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  230.3
      Log Koc:  2.362 

 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: -3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.578E+019  hours   (3.158E+018 days)
    Half-Life from Model Lake : 8.267E+020  hours   (3.445E+019 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       3.96e-011       160          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement