ChemSpider 2D Image | Iodoxyquinolinesulfonic acid | C9H6INO4S

Iodoxyquinolinesulfonic acid

  • Molecular FormulaC9H6INO4S
  • Average mass351.118 Da
  • Monoisotopic mass350.906219 Da
  • ChemSpider ID10575

More details:

Featured data source
The Merck Index Online

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

208-938-4 [EINECS]
547-91-1 [RN]
5-Quinolinesulfonic acid, 8-hydroxy-7-iodo- [ACD/Index Name]
7-Iodo-8-hydroxyquinolinium 5-sulfonate
8-Hydroxy-7-iod-5-chinolinsulfonsäure [German] [ACD/IUPAC Name]
8-Hydroxy-7-iodo-5-quinolinesulfonic acid [ACD/IUPAC Name]
8-hydroxy-7-iodoquinoline-5-sulfonic acid
Acide 8-hydroxy-7-iodo-5-quinoléinesulfonique [French] [ACD/IUPAC Name]
ferron [Trade name]
Iodoxyquinolinesulfonic acid
More...

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

6E8Y02XFEI [DBID]
UNII-6E8Y02XFEI [DBID]
55370_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC3784 [DBID]
PubChem Substance ID 24856928 [DBID]
UNII:6E8Y02XFEI [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.776
Molar Refractivity: 66.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -3.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 87.8±3.0 dyne/cm
Molar Volume: 160.1±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) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-012  (Modified Grain method)
    MP  (exp database):  260 dec deg C
    Subcooled liquid VP: 7.17E-010 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):  4.424e+004
       log Kow used: -0.33 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2000 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7686e+005 mg/L
    Wat Sol (Exper. database match) =  2000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.016E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -15.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2862
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5972
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1583
 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):  9.56E-008 Pa (7.17E-010 mm Hg)
  Log Koa (Koawin est  ): 15.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.4 
       Octanol/air (Koa) model:  362 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2502 E-12 cm3/molecule-sec
      Half-Life =     2.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.9
      Log Koc:  2.563 

 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: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.416E+014  hours   (5.898E+012 days)
    Half-Life from Model Lake : 1.544E+015  hours   (6.435E+013 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       8.64e-007       60.4         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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